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ENAMINE-ZINC06882165

 MMsINC code: MMs01710768
Type: Neutral
Formula: C23H27ClN4O
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N(CCC#N)c1ccc(cc1)C
InChI:   InChI=1/C23H27ClN4O/c1-19-3-9-22(10-4-19)28(12-2-11-25)23(29)18-27-15-13-26(14-16-27)17-20-5-7-21(24)8-6-20/h3-10H,2,12-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.949 g/mol  logS: -4.661  SlogP: 3.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718268  Sterimol/B1: 2.42667  Sterimol/B2: 3.32789  Sterimol/B3: 4.85618
  Sterimol/B4: 10.3434  Sterimol/L: 18.5233 
 
 Surface and Volume Properties
  Accessible surface: 724.28  Positive charged surface: 449.615  Negative charged surface: 274.665  Volume: 408
  Hydrophobic surface: 616.481  Hydrophilic surface: 107.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01710769
ENAMINE-ZINC06882165