logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC04598132

 MMsINC code: MMs00938876
Type: Neutral
Formula: C24H33N3O3
SMILES:   O=C1N(CC2CCC(CC2)C(=O)NC2CCCC(C)C2C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C24H33N3O3/c1-15-6-5-9-20(16(15)2)25-22(28)18-12-10-17(11-13-18)14-27-23(29)19-7-3-4-8-21(19)26-24(27)30/h3-4,7-8,15-18,20H,5-6,9-14H2,1-2H3,(H,25,28)(H,26,30)/t15-,16+,17-,18+,20+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=47.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -4.98134  SlogP: 4.4216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632453  Sterimol/B1: 2.90631  Sterimol/B2: 3.49718  Sterimol/B3: 3.94327
  Sterimol/B4: 9.24649  Sterimol/L: 17.3629 
 
 Surface and Volume Properties
  Accessible surface: 666.335  Positive charged surface: 467.207  Negative charged surface: 199.128  Volume: 406.5
  Hydrophobic surface: 535.08  Hydrophilic surface: 131.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.