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COMGENEX-ZINC06773815

 MMsINC code: MMs01205780
Type: Neutral
Formula: C25H24N4O2
SMILES:   o1cccc1CN(CCC(=O)NC1CC1)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C25H24N4O2/c30-23(26-19-12-13-19)14-15-29(17-20-9-6-16-31-20)25-21-10-4-5-11-22(21)27-24(28-25)18-7-2-1-3-8-18/h1-11,16,19H,12-15,17H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -7.18509  SlogP: 4.8315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170803  Sterimol/B1: 2.5521  Sterimol/B2: 3.0029  Sterimol/B3: 6.40484
  Sterimol/B4: 11.6141  Sterimol/L: 16.1186 
 
 Surface and Volume Properties
  Accessible surface: 705.178  Positive charged surface: 415.452  Negative charged surface: 283.005  Volume: 407.375
  Hydrophobic surface: 581.371  Hydrophilic surface: 123.807
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.