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IBS-ZINC05204005

 MMsINC code: MMs01929238
Type: Ionized
Formula: C17H22ClN2O3+
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CCOC
InChI:   InChI=1/C17H21ClN2O3/c1-21-8-7-19-10-13-3-5-15(16(9-13)22-2)23-12-14-4-6-17(18)20-11-14/h3-6,9,11,19H,7-8,10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.827 g/mol  logS: -2.8997  SlogP: 2.5652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841229  Sterimol/B1: 2.34486  Sterimol/B2: 2.54575  Sterimol/B3: 6.33157
  Sterimol/B4: 6.91799  Sterimol/L: 19.1157 
 
 Surface and Volume Properties
  Accessible surface: 641.382  Positive charged surface: 472.808  Negative charged surface: 168.574  Volume: 328.75
  Hydrophobic surface: 574.191  Hydrophilic surface: 67.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01929237
IBS-ZINC05204005