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PUBCHEM-ZINC03692790

 MMsINC code: MMs03044623
Type: Neutral
Formula: C21H27ClN2O
SMILES:   Clc1cc(C(N2CCCNCC2)c2ccccc2C)c(OCC)cc1
InChI:   InChI=1/C21H27ClN2O/c1-3-25-20-10-9-17(22)15-19(20)21(18-8-5-4-7-16(18)2)24-13-6-11-23-12-14-24/h4-5,7-10,15,21,23H,3,6,11-14H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.913 g/mol  logS: -4.72758  SlogP: 4.52732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328925  Sterimol/B1: 2.52032  Sterimol/B2: 3.45704  Sterimol/B3: 7.42668
  Sterimol/B4: 7.51781  Sterimol/L: 14.1046 
 
 Surface and Volume Properties
  Accessible surface: 590.564  Positive charged surface: 371.497  Negative charged surface: 219.066  Volume: 356.5
  Hydrophobic surface: 538.518  Hydrophilic surface: 52.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03044624
PUBCHEM-ZINC03692790