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PUBCHEM-ZINC03686307

 MMsINC code: MMs03041553
Type: Ionized
Formula: C19H25ClN2O+2
SMILES:   Clc1cc(ccc1)C([NH+]1CCC[NH2+]CC1)c1cc(OC)ccc1
InChI:   InChI=1/C19H23ClN2O/c1-23-18-8-3-6-16(14-18)19(15-5-2-7-17(20)13-15)22-11-4-9-21-10-12-22/h2-3,5-8,13-14,19,21H,4,9-12H2,1H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.875 g/mol  logS: -3.87767  SlogP: 1.3855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183701  Sterimol/B1: 2.92002  Sterimol/B2: 4.2419  Sterimol/B3: 5.45881
  Sterimol/B4: 8.43492  Sterimol/L: 14.2899 
 
 Surface and Volume Properties
  Accessible surface: 583.569  Positive charged surface: 411.513  Negative charged surface: 172.056  Volume: 336.375
  Hydrophobic surface: 513.503  Hydrophilic surface: 70.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03041552
PUBCHEM-ZINC03686307