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COMGENEX-ZINC06710857

 MMsINC code: MMs01191119
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCCc1ncccc1)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1)C
InChI:   InChI=1/C24H24N4O/c1-17-5-4-6-18(13-17)16-28-22-9-8-20(25)14-19(22)15-23(28)24(29)27-12-10-21-7-2-3-11-26-21/h2-9,11,13-15H,10,12,16,25H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -4.55469  SlogP: 4.21409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649259  Sterimol/B1: 2.19752  Sterimol/B2: 3.55358  Sterimol/B3: 3.96011
  Sterimol/B4: 9.73121  Sterimol/L: 19.126 
 
 Surface and Volume Properties
  Accessible surface: 666.208  Positive charged surface: 413.862  Negative charged surface: 246.303  Volume: 386.25
  Hydrophobic surface: 549.203  Hydrophilic surface: 117.005
 
 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.