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PUBCHEM-ZINC03033538

 MMsINC code: MMs02983504
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CCCNC(=O)c1cc2nc(c(nc2cc1)-c1ccc(cc1)C)-c1ccc(cc1)C)C
InChI:   InChI=1/C27H27N3O2/c1-18-5-9-20(10-6-18)25-26(21-11-7-19(2)8-12-21)30-24-17-22(13-14-23(24)29-25)27(31)28-15-4-16-32-3/h5-14,17H,4,15-16H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.91282  SlogP: 5.34694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110786  Sterimol/B1: 2.42057  Sterimol/B2: 2.63757  Sterimol/B3: 3.17594
  Sterimol/B4: 9.32463  Sterimol/L: 22.9948 
 
 Surface and Volume Properties
  Accessible surface: 768.904  Positive charged surface: 514.681  Negative charged surface: 249.728  Volume: 426.875
  Hydrophobic surface: 675.049  Hydrophilic surface: 93.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.