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CHEMDIV-ZINC05150720

 MMsINC code: MMs00992969
Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(N1CC(CC(C1)C)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C25H32N4O/c1-16-13-17(2)15-28(14-16)23(30)12-11-22-18(3)24-20(5)27-29(25(24)26-19(22)4)21-9-7-6-8-10-21/h6-10,16-17H,11-15H2,1-5H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -5.60631  SlogP: 4.78283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765651  Sterimol/B1: 2.51206  Sterimol/B2: 3.78945  Sterimol/B3: 5.93325
  Sterimol/B4: 7.06961  Sterimol/L: 20.0276 
 
 Surface and Volume Properties
  Accessible surface: 709.628  Positive charged surface: 461.161  Negative charged surface: 242.41  Volume: 419.625
  Hydrophobic surface: 631.678  Hydrophilic surface: 77.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.