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CHEMDIV-ZINC04834774

 MMsINC code: MMs00958504
Type: Neutral
Formula: C21H22ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(c1ccccc1)c1occc1)C
InChI:   InChI=1/C21H22ClNO/c1-16(17-9-11-19(22)12-10-17)23-14-13-20(21-8-5-15-24-21)18-6-3-2-4-7-18/h2-12,15-16,20,23H,13-14H2,1H3/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.866 g/mol  logS: -5.61205  SlogP: 5.9013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136123  Sterimol/B1: 2.09612  Sterimol/B2: 3.99326  Sterimol/B3: 6.5367
  Sterimol/B4: 6.85699  Sterimol/L: 17.4614 
 
 Surface and Volume Properties
  Accessible surface: 635.111  Positive charged surface: 331.153  Negative charged surface: 303.958  Volume: 345.125
  Hydrophobic surface: 604.064  Hydrophilic surface: 31.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00958505
CHEMDIV-ZINC04834774