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PUBCHEM-ZINC03724587

 MMsINC code: MMs03057509
Type: Ionized
Formula: C15H25ClN2O+2
SMILES:   Clc1cc(C([NH+]2CC[NH2+]CC2)CC)c(OCC)cc1
InChI:   InChI=1/C15H23ClN2O/c1-3-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19-4-2/h5-6,11,14,17H,3-4,7-10H2,1-2H3/p+2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.831 g/mol  logS: -2.76419  SlogP: 0.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297216  Sterimol/B1: 2.56654  Sterimol/B2: 5.81989  Sterimol/B3: 5.91291
  Sterimol/B4: 7.41749  Sterimol/L: 12.5451 
 
 Surface and Volume Properties
  Accessible surface: 538.213  Positive charged surface: 391.582  Negative charged surface: 146.631  Volume: 297.375
  Hydrophobic surface: 428.434  Hydrophilic surface: 109.779
 
 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:


MMs03057508
PUBCHEM-ZINC03724587