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ASINEX-ZINC01665104

 MMsINC code: MMs00255614
Type: Neutral
Formula: C11H17N
SMILES:   NC(CCCc1ccccc1)C
InChI:   InChI=1/C11H17N/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9,12H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -2.15547  SlogP: 2.35647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779285  Sterimol/B1: 2.92285  Sterimol/B2: 3.28749  Sterimol/B3: 3.39546
  Sterimol/B4: 4.12628  Sterimol/L: 13.4973 
 
 Surface and Volume Properties
  Accessible surface: 408.254  Positive charged surface: 279.776  Negative charged surface: 128.479  Volume: 191
  Hydrophobic surface: 334.07  Hydrophilic surface: 74.184
 
 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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Ions/Tautomers related molecules


MMs00255615
ASINEX-ZINC01665104