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ASINEX-ZINC00000641

 MMsINC code: MMs00059219
Type: Tautomer
Formula: C15H18N2
SMILES:   n12c3C(NCC1)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -2.67238  SlogP: 3.29219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528529  Sterimol/B1: 2.98416  Sterimol/B2: 3.02028  Sterimol/B3: 4.31644
  Sterimol/B4: 5.37092  Sterimol/L: 12.4751 
 
 Surface and Volume Properties
  Accessible surface: 445.429  Positive charged surface: 330.647  Negative charged surface: 108.873  Volume: 236.875
  Hydrophobic surface: 416.008  Hydrophilic surface: 29.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00059218
ASINEX-ZINC00000641