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COMGENEX-ZINC04420010

 MMsINC code: MMs01137825
Type: Neutral
Formula: C24H21ClN4O
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NCCc1ncccc1)-c1cc(ccc1)C
InChI:   InChI=1/C24H21ClN4O/c1-17-7-6-9-19(15-17)29-23(16-22(28-29)20-10-2-3-11-21(20)25)24(30)27-14-12-18-8-4-5-13-26-18/h2-11,13,15-16H,12,14H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.912 g/mol  logS: -6.16538  SlogP: 4.86859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382733  Sterimol/B1: 2.4058  Sterimol/B2: 2.44814  Sterimol/B3: 4.53504
  Sterimol/B4: 12.3263  Sterimol/L: 18.8282 
 
 Surface and Volume Properties
  Accessible surface: 714.986  Positive charged surface: 409.858  Negative charged surface: 305.129  Volume: 400.75
  Hydrophobic surface: 663.343  Hydrophilic surface: 51.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.