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ASINEX-ZINC00173962

 MMsINC code: MMs00084297
Type: Neutral
Formula: C15H21NO
SMILES:   OC(C(N)Cc1ccccc1)(CC=C)CC=C
InChI:   InChI=1/C15H21NO/c1-3-10-15(17,11-4-2)14(16)12-13-8-6-5-7-9-13/h3-9,14,17H,1-2,10-12,16H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.29193  SlogP: 2.43967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996459  Sterimol/B1: 2.30534  Sterimol/B2: 2.96608  Sterimol/B3: 3.49204
  Sterimol/B4: 6.33763  Sterimol/L: 14.6001 
 
 Surface and Volume Properties
  Accessible surface: 467.919  Positive charged surface: 281.812  Negative charged surface: 186.107  Volume: 257.125
  Hydrophobic surface: 330.642  Hydrophilic surface: 137.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00084298
ASINEX-ZINC00173962