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PUBCHEM-ZINC03697258

 MMsINC code: MMs03046900
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1ccccc1Cc1nn(c2NCCCCc12)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H20ClN3O2/c22-18-10-2-1-6-14(18)13-19-17-9-3-4-11-23-20(17)25(24-19)16-8-5-7-15(12-16)21(26)27/h1-2,5-8,10,12,23H,3-4,9,11,13H2,(H,26,27)

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Potential Energy
Epot(MMFF94)=155.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -4.89346  SlogP: 4.56284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133028  Sterimol/B1: 2.99349  Sterimol/B2: 4.29384  Sterimol/B3: 4.71342
  Sterimol/B4: 8.09948  Sterimol/L: 15.8081 
 
 Surface and Volume Properties
  Accessible surface: 618.165  Positive charged surface: 357.506  Negative charged surface: 260.659  Volume: 355.25
  Hydrophobic surface: 497.611  Hydrophilic surface: 120.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03046901
PUBCHEM-ZINC03697258