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CHEMDIV-ZINC06785792

 MMsINC code: MMs01023467
Type: Ionized
Formula: C21H28ClN4O3+
SMILES:   Clc1cc(NC(=O)NCC[NH+]2CCN(CC2)c2ccc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C21H27ClN4O3/c1-28-18-6-4-17(5-7-18)26-13-11-25(12-14-26)10-9-23-21(27)24-19-15-16(22)3-8-20(19)29-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.933 g/mol  logS: -4.00733  SlogP: 1.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206114  Sterimol/B1: 2.63781  Sterimol/B2: 4.6161  Sterimol/B3: 5.23322
  Sterimol/B4: 5.74537  Sterimol/L: 23.3221 
 
 Surface and Volume Properties
  Accessible surface: 740.256  Positive charged surface: 539.365  Negative charged surface: 200.891  Volume: 403.75
  Hydrophobic surface: 636.236  Hydrophilic surface: 104.02
 
 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:


MMs01023466
CHEMDIV-ZINC06785792