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CHEMDIV-ZINC06900906

 MMsINC code: MMs01058999
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NC(C)c1ccccc1)Cc1ccc(-n2c3ncccc3nc2CC)cc1
InChI:   InChI=1/C24H24N4O/c1-3-22-27-21-10-7-15-25-24(21)28(22)20-13-11-18(12-14-20)16-23(29)26-17(2)19-8-5-4-6-9-19/h4-15,17H,3,16H2,1-2H3,(H,26,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.99814  SlogP: 4.49824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481271  Sterimol/B1: 2.56664  Sterimol/B2: 2.68248  Sterimol/B3: 5.05017
  Sterimol/B4: 8.99776  Sterimol/L: 20.0674 
 
 Surface and Volume Properties
  Accessible surface: 696.187  Positive charged surface: 453.879  Negative charged surface: 242.308  Volume: 388.625
  Hydrophobic surface: 591.526  Hydrophilic surface: 104.661
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.