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COMGENEX-ZINC04630579

 MMsINC code: MMs01152736
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(NCCc1ncccc1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1C)C
InChI:   InChI=1/C25H24N4O/c1-18-11-12-19(2)23(16-18)29-24(17-22(28-29)20-8-4-3-5-9-20)25(30)27-15-13-21-10-6-7-14-26-21/h3-12,14,16-17H,13,15H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -5.59156  SlogP: 4.52361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611589  Sterimol/B1: 2.4031  Sterimol/B2: 3.08675  Sterimol/B3: 6.48974
  Sterimol/B4: 7.61288  Sterimol/L: 20.0838 
 
 Surface and Volume Properties
  Accessible surface: 679.457  Positive charged surface: 395.799  Negative charged surface: 283.657  Volume: 401.625
  Hydrophobic surface: 623.965  Hydrophilic surface: 55.492
 
 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.