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ASINEX-ZINC02065091

 MMsINC code: MMs00262614
Type: Neutral
Formula: C14H21NO
SMILES:   O=C(NC(C)c1ccccc1)C(CCC)C
InChI:   InChI=1/C14H21NO/c1-4-8-11(2)14(16)15-12(3)13-9-6-5-7-10-13/h5-7,9-12H,4,8H2,1-3H3,(H,15,16)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -3.29956  SlogP: 3.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714479  Sterimol/B1: 3.1442  Sterimol/B2: 3.72369  Sterimol/B3: 3.92063
  Sterimol/B4: 4.19906  Sterimol/L: 15.6207 
 
 Surface and Volume Properties
  Accessible surface: 484.397  Positive charged surface: 317.353  Negative charged surface: 167.044  Volume: 245
  Hydrophobic surface: 394.077  Hydrophilic surface: 90.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.