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PUBCHEM-ZINC00735601

 MMsINC code: MMs02734432
Type: Neutral
Formula: C32H32N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C32H32N4O2/c1-2-28(25-11-4-3-5-12-25)32(38)35-27-14-15-30(36-18-16-24-10-6-7-13-26(24)22-36)29(19-27)31(37)34-21-23-9-8-17-33-20-23/h3-15,17,19-20,28H,2,16,18,21-22H2,1H3,(H,34,37)(H,35,38)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.634 g/mol  logS: -6.6684  SlogP: 6.23937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873037  Sterimol/B1: 2.51225  Sterimol/B2: 3.553  Sterimol/B3: 5.35581
  Sterimol/B4: 11.8504  Sterimol/L: 19.8454 
 
 Surface and Volume Properties
  Accessible surface: 856.503  Positive charged surface: 568.549  Negative charged surface: 287.954  Volume: 504.875
  Hydrophobic surface: 757.816  Hydrophilic surface: 98.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.