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CHEMDIV-ZINC04570998

 MMsINC code: MMs00938043
Type: Neutral
Formula: C20H29ClN2O
SMILES:   Clc1ccc(cc1)C(N1CC(CCC1)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H29ClN2O/c1-15-6-5-13-23(14-15)19(16-9-11-17(21)12-10-16)20(24)22-18-7-3-2-4-8-18/h9-12,15,18-19H,2-8,13-14H2,1H3,(H,22,24)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.918 g/mol  logS: -4.59025  SlogP: 4.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836531  Sterimol/B1: 2.06092  Sterimol/B2: 3.6327  Sterimol/B3: 3.71238
  Sterimol/B4: 12.3609  Sterimol/L: 14.8549 
 
 Surface and Volume Properties
  Accessible surface: 620.542  Positive charged surface: 421.939  Negative charged surface: 198.603  Volume: 353.625
  Hydrophobic surface: 576.569  Hydrophilic surface: 43.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00938044
CHEMDIV-ZINC04570998