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PUBCHEM-ZINC03740822

 MMsINC code: MMs03066544
Type: Neutral
Formula: C20H23ClN2O2
SMILES:   Clc1c2[nH]c(-c3cc(OC)ccc3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H23ClN2O2/c1-24-13-9-10-18(25-2)16(12-13)19-14(6-3-4-11-22)15-7-5-8-17(21)20(15)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.869 g/mol  logS: -5.03494  SlogP: 4.78687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283617  Sterimol/B1: 2.45674  Sterimol/B2: 5.87922  Sterimol/B3: 7.91553
  Sterimol/B4: 8.5054  Sterimol/L: 14.8694 
 
 Surface and Volume Properties
  Accessible surface: 640.156  Positive charged surface: 441.438  Negative charged surface: 193.867  Volume: 349.75
  Hydrophobic surface: 543.942  Hydrophilic surface: 96.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03066545
PUBCHEM-ZINC03740822