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PUBCHEM-ZINC03741622

 MMsINC code: MMs03067022
Type: Neutral
Formula: C21H25ClN2O
SMILES:   Clc1ccc2c([nH]c(-c3ccccc3OCC)c2CCCCN)c1C
InChI:   InChI=1/C21H25ClN2O/c1-3-25-19-10-5-4-9-17(19)21-15(8-6-7-13-23)16-11-12-18(22)14(2)20(16)24-21/h4-5,9-12,24H,3,6-8,13,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.897 g/mol  logS: -5.47224  SlogP: 5.47679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34756  Sterimol/B1: 2.12459  Sterimol/B2: 2.69563  Sterimol/B3: 8.89328
  Sterimol/B4: 8.93192  Sterimol/L: 14.885 
 
 Surface and Volume Properties
  Accessible surface: 649.674  Positive charged surface: 414.884  Negative charged surface: 230.317  Volume: 361.625
  Hydrophobic surface: 543.394  Hydrophilic surface: 106.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067023
PUBCHEM-ZINC03741622