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ASINEX-ZINC00182009

 MMsINC code: MMs00086492
Type: Neutral
Formula: C17H26N2
SMILES:   N(C1CCCC1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H26N2/c1-2-6-15(7-3-1)14-19-12-10-17(11-13-19)18-16-8-4-5-9-16/h1-3,6-7,16-18H,4-5,8-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -2.53157  SlogP: 3.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693721  Sterimol/B1: 2.5112  Sterimol/B2: 3.12797  Sterimol/B3: 3.96847
  Sterimol/B4: 6.69602  Sterimol/L: 15.5867 
 
 Surface and Volume Properties
  Accessible surface: 533.777  Positive charged surface: 400.378  Negative charged surface: 133.399  Volume: 288
  Hydrophobic surface: 515.537  Hydrophilic surface: 18.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00086493
ASINEX-ZINC00182009