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COMGENEX-ZINC06766412

 MMsINC code: MMs01201887
Type: Neutral
Formula: C25H32N4O2
SMILES:   o1cccc1-c1nc(N(CCC(=O)NCC(C)C)C2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C25H32N4O2/c1-18(2)17-26-23(30)14-15-29(19-9-4-3-5-10-19)25-20-11-6-7-12-21(20)27-24(28-25)22-13-8-16-31-22/h6-8,11-13,16,18-19H,3-5,9-10,14-15,17H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -6.88258  SlogP: 5.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665954  Sterimol/B1: 2.43583  Sterimol/B2: 5.54852  Sterimol/B3: 5.58579
  Sterimol/B4: 8.02528  Sterimol/L: 19.92 
 
 Surface and Volume Properties
  Accessible surface: 720.92  Positive charged surface: 477.925  Negative charged surface: 238.67  Volume: 423.625
  Hydrophobic surface: 614.015  Hydrophilic surface: 106.905
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.