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COMGENEX-ZINC04371808

 MMsINC code: MMs01133178
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N1CCCC1)c1cc(NC(=O)Nc2c3c(ccc2)cccc3)ccc1N(C)C
InChI:   InChI=1/C24H26N4O2/c1-27(2)22-13-12-18(16-20(22)23(29)28-14-5-6-15-28)25-24(30)26-21-11-7-9-17-8-3-4-10-19(17)21/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H2,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.64986  SlogP: 4.7858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785934  Sterimol/B1: 2.59945  Sterimol/B2: 3.49991  Sterimol/B3: 5.31849
  Sterimol/B4: 9.13527  Sterimol/L: 18.0678 
 
 Surface and Volume Properties
  Accessible surface: 706.646  Positive charged surface: 492.278  Negative charged surface: 204.111  Volume: 399.375
  Hydrophobic surface: 630.826  Hydrophilic surface: 75.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.