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CHEMBRIDGE-ZINC00719704

 MMsINC code: MMs00641978
Type: Ionized
Formula: C20H26ClN2O3+
SMILES:   Clc1ccc(OCC(O)C[NH+]2CCN(CC2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H25ClN2O3/c1-25-19-8-4-17(5-9-19)23-12-10-22(11-13-23)14-18(24)15-26-20-6-2-16(21)3-7-20/h2-9,18,24H,10-15H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.892 g/mol  logS: -3.76148  SlogP: 1.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189656  Sterimol/B1: 3.08682  Sterimol/B2: 3.18098  Sterimol/B3: 3.80787
  Sterimol/B4: 4.70312  Sterimol/L: 24.1797 
 
 Surface and Volume Properties
  Accessible surface: 680.458  Positive charged surface: 463.443  Negative charged surface: 217.016  Volume: 369.875
  Hydrophobic surface: 609.904  Hydrophilic surface: 70.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00641977
CHEMBRIDGE-ZINC00719704