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PUBCHEM-ZINC03692720

 MMsINC code: MMs03044598
Type: Ionized
Formula: C20H27ClN2O+2
SMILES:   Clc1cc(C([NH+]2CCC[NH2+]CC2)c2ccccc2)c(OCC)cc1
InChI:   InChI=1/C20H25ClN2O/c1-2-24-19-10-9-17(21)15-18(19)20(16-7-4-3-5-8-16)23-13-6-11-22-12-14-23/h3-5,7-10,15,20,22H,2,6,11-14H2,1H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.902 g/mol  logS: -4.20488  SlogP: 1.7756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355951  Sterimol/B1: 2.15265  Sterimol/B2: 4.20955  Sterimol/B3: 7.65265
  Sterimol/B4: 9.48525  Sterimol/L: 13.5305 
 
 Surface and Volume Properties
  Accessible surface: 614.159  Positive charged surface: 414.079  Negative charged surface: 200.08  Volume: 357
  Hydrophobic surface: 531.925  Hydrophilic surface: 82.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03044597
PUBCHEM-ZINC03692720