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ASINEX-ZINC04993873

 MMsINC code: MMs00426402
Type: Neutral
Formula: C14H19NO2
SMILES:   O(C(=O)C1CCNC1c1ccccc1)C(C)C
InChI:   InChI=1/C14H19NO2/c1-10(2)17-14(16)12-8-9-15-13(12)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.29506  SlogP: 2.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210584  Sterimol/B1: 3.21255  Sterimol/B2: 4.15919  Sterimol/B3: 4.56576
  Sterimol/B4: 5.67692  Sterimol/L: 11.741 
 
 Surface and Volume Properties
  Accessible surface: 444.328  Positive charged surface: 316.229  Negative charged surface: 128.099  Volume: 243.75
  Hydrophobic surface: 368.728  Hydrophilic surface: 75.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00426403
ASINEX-ZINC04993873