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NCID-ZINC04428955

 MMsINC code: MMs02387127
Type: Ionized
Formula: C23H31ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH+](C(C)C)C(C)C)c2cc1
InChI:   InChI=1/C23H30ClN3O/c1-15(2)27(16(3)4)12-6-11-25-23-19-9-7-17(24)13-22(19)26-21-10-8-18(28-5)14-20(21)23/h7-10,13-16H,6,11-12H2,1-5H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.974 g/mol  logS: -5.78534  SlogP: 4.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799232  Sterimol/B1: 2.3352  Sterimol/B2: 6.57748  Sterimol/B3: 7.74883
  Sterimol/B4: 7.77534  Sterimol/L: 15.6674 
 
 Surface and Volume Properties
  Accessible surface: 716.772  Positive charged surface: 463.472  Negative charged surface: 242.252  Volume: 410.375
  Hydrophobic surface: 589.894  Hydrophilic surface: 126.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02387126
NCID-ZINC04428955