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PUBCHEM-ZINC04210945

 MMsINC code: MMs03101178
Type: Neutral
Formula: C32H37ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)N(CCCC)CC(=O)N(Cc1ccc(N(C)C)cc1)CCc1c2c([nH
]c1)cccc2
InChI:   InChI=1/C32H37ClN4O2/c1-4-5-19-37(32(39)25-12-14-27(33)15-13-25)23-31(38)36(22-24-10-16-28(17-11-24)35(2)3)20-18-26-21-34-30-9-7-6-8-29(26)30/h6-17,21,34H,4-5,18-20,22-23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.127 g/mol  logS: -7.08467  SlogP: 6.66747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200692  Sterimol/B1: 3.01677  Sterimol/B2: 3.80014  Sterimol/B3: 7.4656
  Sterimol/B4: 10.7836  Sterimol/L: 18.2143 
 
 Surface and Volume Properties
  Accessible surface: 854.893  Positive charged surface: 535.333  Negative charged surface: 314.689  Volume: 547.75
  Hydrophobic surface: 734.557  Hydrophilic surface: 120.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.