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PUBCHEM-ZINC05463778

 MMsINC code: MMs03277066
Type: Neutral
Formula: C23H28ClN3O
SMILES:   Clc1ccc(cc1)CN1CCC(CC1)C(=O)N\N=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H28ClN3O/c1-17(2)20-7-3-18(4-8-20)15-25-26-23(28)21-11-13-27(14-12-21)16-19-5-9-22(24)10-6-19/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,26,28)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.95 g/mol  logS: -5.98355  SlogP: 5.0921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446922  Sterimol/B1: 4.07289  Sterimol/B2: 4.12814  Sterimol/B3: 4.16656
  Sterimol/B4: 7.07466  Sterimol/L: 21.7632 
 
 Surface and Volume Properties
  Accessible surface: 731.53  Positive charged surface: 458.085  Negative charged surface: 273.445  Volume: 398.75
  Hydrophobic surface: 612.913  Hydrophilic surface: 118.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03277067
PUBCHEM-ZINC05463778