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ASINEX-ZINC04860056

 MMsINC code: MMs00387052
Type: Neutral
Formula: C25H32N4O2
SMILES:   O=C(N(CC(=O)NC1CCCC1)c1cccc(C)c1C)c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C25H32N4O2/c1-18-8-7-11-22(19(18)2)29(17-24(30)27-21-9-3-4-10-21)25(31)20-12-13-23(26-16-20)28-14-5-6-15-28/h7-8,11-13,16,21H,3-6,9-10,14-15,17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -4.54467  SlogP: 4.00424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107378  Sterimol/B1: 2.03881  Sterimol/B2: 3.95831  Sterimol/B3: 5.20662
  Sterimol/B4: 10.0511  Sterimol/L: 18.8977 
 
 Surface and Volume Properties
  Accessible surface: 717.878  Positive charged surface: 535.676  Negative charged surface: 182.201  Volume: 426.875
  Hydrophobic surface: 633.181  Hydrophilic surface: 84.697
 
 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.