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ASINEX-ZINC00250533

 MMsINC code: MMs00099559
Type: Ionized
Formula: C13H21N2+
SMILES:   [NH+]1(CCNCC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C13H20N2/c1-2-12-3-5-13(6-4-12)11-15-9-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -2.13686  SlogP: 0.50347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910036  Sterimol/B1: 3.38458  Sterimol/B2: 3.43137  Sterimol/B3: 3.58598
  Sterimol/B4: 4.30826  Sterimol/L: 14.8375 
 
 Surface and Volume Properties
  Accessible surface: 457.045  Positive charged surface: 366.622  Negative charged surface: 90.4233  Volume: 234.875
  Hydrophobic surface: 384.761  Hydrophilic surface: 72.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00099557
ASINEX-ZINC00250533