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CHEMDIV-ZINC00178828

 MMsINC code: MMs00835946
Type: Neutral
Formula: C13H17N2+
SMILES:   [NH+]1(CC(CCC1)c1ccccc1)CC#N
InChI:   InChI=1/C13H16N2/c14-8-10-15-9-4-7-13(11-15)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7,9-11H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.293 g/mol  logS: -2.09772  SlogP: 0.972484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177865  Sterimol/B1: 3.45769  Sterimol/B2: 3.79353  Sterimol/B3: 4.26558
  Sterimol/B4: 4.77715  Sterimol/L: 12.4417 
 
 Surface and Volume Properties
  Accessible surface: 433.764  Positive charged surface: 297.169  Negative charged surface: 136.595  Volume: 221
  Hydrophobic surface: 337.873  Hydrophilic surface: 95.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00835947
CHEMDIV-ZINC00178828