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PUBCHEM-ZINC03732007

 MMsINC code: MMs03061283
Type: Ionized
Formula: C22H31ClN2O2+2
SMILES:   Clc1cc(ccc1OC)C1[NH2+]CCc2c1ccc(OCC[NH+](CC)CC)c2
InChI:   InChI=1/C22H29ClN2O2/c1-4-25(5-2)12-13-27-18-7-8-19-16(14-18)10-11-24-22(19)17-6-9-21(26-3)20(23)15-17/h6-9,14-15,22,24H,4-5,10-13H2,1-3H3/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.955 g/mol  logS: -4.41573  SlogP: 1.95647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494527  Sterimol/B1: 2.59974  Sterimol/B2: 3.08329  Sterimol/B3: 6.18897
  Sterimol/B4: 8.31176  Sterimol/L: 19.2326 
 
 Surface and Volume Properties
  Accessible surface: 711.433  Positive charged surface: 524.305  Negative charged surface: 187.129  Volume: 401.375
  Hydrophobic surface: 609.698  Hydrophilic surface: 101.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03061282
PUBCHEM-ZINC03732007