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CHEMBRIDGE-ZINC02081547

 MMsINC code: MMs00701800
Type: Neutral
Formula: C27H26N2O
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C27H26N2O/c1-4-19(3)20-13-15-22(16-14-20)28-27(30)24-17-26(21-11-9-18(2)10-12-21)29-25-8-6-5-7-23(24)25/h5-17,19H,4H2,1-3H3,(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.518 g/mol  logS: -8.83209  SlogP: 6.97602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199773  Sterimol/B1: 2.56809  Sterimol/B2: 4.07834  Sterimol/B3: 5.86863
  Sterimol/B4: 7.99491  Sterimol/L: 20.1984 
 
 Surface and Volume Properties
  Accessible surface: 715.28  Positive charged surface: 419.018  Negative charged surface: 286.012  Volume: 407.875
  Hydrophobic surface: 627.475  Hydrophilic surface: 87.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.