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PUBCHEM-ZINC05850059

 MMsINC code: MMs03416239
Type: Ionized
Formula: C21H27ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH+](CCO)CC)c2cc1
InChI:   InChI=1/C21H26ClN3O2/c1-3-25(11-12-26)10-4-9-23-21-17-7-5-15(22)13-20(17)24-19-8-6-16(27-2)14-18(19)21/h5-8,13-14,26H,3-4,9-12H2,1-2H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -4.60117  SlogP: 2.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618882  Sterimol/B1: 2.12756  Sterimol/B2: 5.41728  Sterimol/B3: 6.70408
  Sterimol/B4: 8.48649  Sterimol/L: 15.4405 
 
 Surface and Volume Properties
  Accessible surface: 689.269  Positive charged surface: 477.15  Negative charged surface: 202.622  Volume: 384.25
  Hydrophobic surface: 563.533  Hydrophilic surface: 125.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03416238
PUBCHEM-ZINC05850059