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ASINEX-ZINC04298768

 MMsINC code: MMs00323407
Type: Neutral
Formula: C15H24N2
SMILES:   N(Cc1ccccc1)C1CC(N(CC1C)C)C
InChI:   InChI=1/C15H24N2/c1-12-11-17(3)13(2)9-15(12)16-10-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t12-,13+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -2.10463  SlogP: 2.7713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177544  Sterimol/B1: 2.13577  Sterimol/B2: 2.92508  Sterimol/B3: 4.48209
  Sterimol/B4: 7.42803  Sterimol/L: 12.8581 
 
 Surface and Volume Properties
  Accessible surface: 486.673  Positive charged surface: 352.773  Negative charged surface: 133.9  Volume: 261.125
  Hydrophobic surface: 437.554  Hydrophilic surface: 49.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00323408
ASINEX-ZINC04298768