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PUBCHEM-ZINC00049363

 MMsINC code: MMs02630236
Type: Ionized
Formula: C15H19ClN3O+
SMILES:   Clc1cc(C[NH+]2CCN(CC2)C)c(O)c2ncccc12
InChI:   InChI=1/C15H18ClN3O/c1-18-5-7-19(8-6-18)10-11-9-13(16)12-3-2-4-17-14(12)15(11)20/h2-4,9,20H,5-8,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.79 g/mol  logS: -2.23955  SlogP: 1.1905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957908  Sterimol/B1: 2.95064  Sterimol/B2: 2.98291  Sterimol/B3: 4.69947
  Sterimol/B4: 6.1334  Sterimol/L: 15.5808 
 
 Surface and Volume Properties
  Accessible surface: 512.287  Positive charged surface: 375.606  Negative charged surface: 131.224  Volume: 279.25
  Hydrophobic surface: 446.472  Hydrophilic surface: 65.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02630235
PUBCHEM-ZINC00049363