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CHEMDIV-ZINC07004133

 MMsINC code: MMs01070303
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(NCc1ccccc1)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C25H24N4O/c1-16-8-12-20(13-9-16)29-24-23(17(2)28-29)21(14-22(27-24)19-10-11-19)25(30)26-15-18-6-4-3-5-7-18/h3-9,12-14,19H,10-11,15H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -6.68062  SlogP: 5.11114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508919  Sterimol/B1: 3.788  Sterimol/B2: 4.10033  Sterimol/B3: 6.08564
  Sterimol/B4: 6.17294  Sterimol/L: 20.1574 
 
 Surface and Volume Properties
  Accessible surface: 714.978  Positive charged surface: 430.454  Negative charged surface: 278.826  Volume: 399.875
  Hydrophobic surface: 626.105  Hydrophilic surface: 88.873
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.