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CHEMDIV-ZINC02714690

 MMsINC code: MMs00885387
Type: Neutral
Formula: C27H24N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCc2ccc(cc2)C)-c2ccccc2)cc1
InChI:   InChI=1/C27H24N4O/c1-19-8-10-20(11-9-19)16-28-26-25-24(21-6-4-3-5-7-21)17-31(27(25)30-18-29-26)22-12-14-23(32-2)15-13-22/h3-15,17-18H,16H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.35887  SlogP: 6.28302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425557  Sterimol/B1: 3.53639  Sterimol/B2: 3.80961  Sterimol/B3: 5.75776
  Sterimol/B4: 5.79153  Sterimol/L: 21.734 
 
 Surface and Volume Properties
  Accessible surface: 720.266  Positive charged surface: 478.294  Negative charged surface: 236.538  Volume: 422.125
  Hydrophobic surface: 638.742  Hydrophilic surface: 81.524
 
 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.