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CHEMDIV-ZINC04592813

 MMsINC code: MMs00938623
Type: Neutral
Formula: C25H25ClN2O
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)C(=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C25H25ClN2O/c1-19-7-9-22(10-8-19)25(29)28-17-15-27(16-18-28)24(20-5-3-2-4-6-20)21-11-13-23(26)14-12-21/h2-14,24H,15-18H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.941 g/mol  logS: -6.21576  SlogP: 5.29132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925517  Sterimol/B1: 3.55052  Sterimol/B2: 4.16729  Sterimol/B3: 6.2936
  Sterimol/B4: 6.7205  Sterimol/L: 17.6324 
 
 Surface and Volume Properties
  Accessible surface: 677.62  Positive charged surface: 384.634  Negative charged surface: 292.987  Volume: 397.125
  Hydrophobic surface: 644.012  Hydrophilic surface: 33.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00938624
CHEMDIV-ZINC04592813