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PUBCHEM-ZINC03729135

 MMsINC code: MMs03060169
Type: Ionized
Formula: C20H26ClN2O+
SMILES:   Clc1cc(C([NH+]2CCNCC2)c2cc(ccc2C)C)c(OC)cc1
InChI:   InChI=1/C20H25ClN2O/c1-14-4-5-15(2)17(12-14)20(23-10-8-22-9-11-23)18-13-16(21)6-7-19(18)24-3/h4-7,12-13,20,22H,8-11H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.894 g/mol  logS: -4.64813  SlogP: 2.63844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.556664  Sterimol/B1: 2.66282  Sterimol/B2: 3.56216  Sterimol/B3: 7.5491
  Sterimol/B4: 8.98169  Sterimol/L: 11.6352 
 
 Surface and Volume Properties
  Accessible surface: 601.881  Positive charged surface: 409.221  Negative charged surface: 192.66  Volume: 352.375
  Hydrophobic surface: 563.694  Hydrophilic surface: 38.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03060168
PUBCHEM-ZINC03729135