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ASINEX-ZINC04111514

 MMsINC code: MMs00304198
Type: Neutral
Formula: C14H20N+
SMILES:   [NH3+]C(CC=C)(CC=C)c1ccc(cc1)C
InChI:   InChI=1/C14H19N/c1-4-10-14(15,11-5-2)13-8-6-12(3)7-9-13/h4-9H,1-2,10-11,15H2,3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.321 g/mol  logS: -2.88253  SlogP: 2.89592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185651  Sterimol/B1: 3.24655  Sterimol/B2: 3.43837  Sterimol/B3: 4.01612
  Sterimol/B4: 6.09988  Sterimol/L: 13.4891 
 
 Surface and Volume Properties
  Accessible surface: 450.289  Positive charged surface: 295.738  Negative charged surface: 154.551  Volume: 240
  Hydrophobic surface: 326.93  Hydrophilic surface: 123.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00304199
ASINEX-ZINC04111514