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


CHEMDIV-ZINC03960043

 MMsINC code: MMs00921954
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C24H25N3O3/c25-22(28)16-9-12-26(13-10-16)24(30)20-18-7-3-4-8-19(18)23(29)27-14-11-15-5-1-2-6-17(15)21(20)27/h1-8,16,20-21H,9-14H2,(H2,25,28)/t20-,21-/m1/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)=193.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.08922  SlogP: 2.34277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941792  Sterimol/B1: 2.48707  Sterimol/B2: 2.71529  Sterimol/B3: 4.23619
  Sterimol/B4: 10.9641  Sterimol/L: 15.3962 
 
 Surface and Volume Properties
  Accessible surface: 596.301  Positive charged surface: 387.419  Negative charged surface: 208.882  Volume: 376.375
  Hydrophobic surface: 450.354  Hydrophilic surface: 145.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.