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PUBCHEM-ZINC04190302

 MMsINC code: MMs03097799
Type: Neutral
Formula: C27H25ClN4O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccccc1OC)-c1ccccc1
InChI:   InChI=1/C27H25ClN4O2/c1-34-26-14-8-7-13-24(26)30-15-17-31(18-16-30)27(33)25-19-23(21-11-5-6-12-22(21)28)29-32(25)20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.976 g/mol  logS: -6.78229  SlogP: 5.1637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108049  Sterimol/B1: 2.5788  Sterimol/B2: 6.0773  Sterimol/B3: 6.59652
  Sterimol/B4: 8.98162  Sterimol/L: 16.7561 
 
 Surface and Volume Properties
  Accessible surface: 748.145  Positive charged surface: 464.3  Negative charged surface: 283.845  Volume: 445
  Hydrophobic surface: 702.085  Hydrophilic surface: 46.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.