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CHEMBRIDGE-ZINC02839466

 MMsINC code: MMs00723991
Type: Neutral
Formula: C19H22ClNO
SMILES:   Clc1ccc(OCCCCN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C19H22ClNO/c20-18-7-9-19(10-8-18)22-14-4-3-12-21-13-11-16-5-1-2-6-17(16)15-21/h1-2,5-10H,3-4,11-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.844 g/mol  logS: -4.42275  SlogP: 4.82367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276708  Sterimol/B1: 3.1611  Sterimol/B2: 3.22661  Sterimol/B3: 3.43027
  Sterimol/B4: 6.24136  Sterimol/L: 19.6269 
 
 Surface and Volume Properties
  Accessible surface: 608.554  Positive charged surface: 371.076  Negative charged surface: 237.478  Volume: 319.375
  Hydrophobic surface: 598.063  Hydrophilic surface: 10.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00723992
CHEMBRIDGE-ZINC02839466