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PUBCHEM-ZINC02047589

 MMsINC code: MMs02865471
Type: Ionized
Formula: C20H21ClN3O2+
SMILES:   Clc1cc2[nH]c(cc2cc1C(=[NH2+])N)-c1cccc(OC2CCCC2)c1O
InChI:   InChI=1/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.86 g/mol  logS: -5.87709  SlogP: 2.9797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220781  Sterimol/B1: 2.54495  Sterimol/B2: 3.30434  Sterimol/B3: 3.36304
  Sterimol/B4: 8.00192  Sterimol/L: 19.3609 
 
 Surface and Volume Properties
  Accessible surface: 640.122  Positive charged surface: 406.414  Negative charged surface: 228.844  Volume: 346.875
  Hydrophobic surface: 475.029  Hydrophilic surface: 165.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02865470
PUBCHEM-ZINC02047589