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


COMGENEX-ZINC05073880

 MMsINC code: MMs01172873
Type: Neutral
Formula: C24H35N5O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NC(CCCN(CC)CC)C)c1nccnc1
InChI:   InChI=1/C24H35N5O2/c1-4-28(5-2)16-9-10-20(3)27-23(30)13-17-29(19-21-11-7-6-8-12-21)24(31)22-18-25-14-15-26-22/h6-8,11-12,14-15,18,20H,4-5,9-10,13,16-17,19H2,1-3H3,(H,27,30)/t20-/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)=103.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -2.16711  SlogP: 3.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903265  Sterimol/B1: 2.11621  Sterimol/B2: 5.31322  Sterimol/B3: 6.72638
  Sterimol/B4: 7.76818  Sterimol/L: 18.0725 
 
 Surface and Volume Properties
  Accessible surface: 769.57  Positive charged surface: 568.193  Negative charged surface: 201.377  Volume: 443.625
  Hydrophobic surface: 621.862  Hydrophilic surface: 147.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01172874
COMGENEX-ZINC05073880