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CHEMDIV-ZINC02755280

 MMsINC code: MMs00887586
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NC(C)c1cn(nc1C)CC)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C25H26N4O/c1-5-29-15-22(18(4)28-29)17(3)26-25(30)21-14-24(19-10-8-9-16(2)13-19)27-23-12-7-6-11-20(21)23/h6-15,17H,5H2,1-4H3,(H,26,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.05441  SlogP: 5.58794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037723  Sterimol/B1: 2.89054  Sterimol/B2: 3.27547  Sterimol/B3: 4.17739
  Sterimol/B4: 11.1446  Sterimol/L: 16.7472 
 
 Surface and Volume Properties
  Accessible surface: 723.075  Positive charged surface: 428.23  Negative charged surface: 284.533  Volume: 406.25
  Hydrophobic surface: 613.505  Hydrophilic surface: 109.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.