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PUBCHEM-ZINC05383632

 MMsINC code: MMs03253654
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C)c1ccc(cc1)\C=C(\C(=O)NC(C)(C)C)/C#N
InChI:   InChI=1/C15H18N2O2/c1-15(2,3)17-14(18)12(10-16)9-11-5-7-13(19-4)8-6-11/h5-9H,1-4H3,(H,17,18)/b12-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.4558  SlogP: 2.51688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107693  Sterimol/B1: 2.5498  Sterimol/B2: 2.59298  Sterimol/B3: 4.35342
  Sterimol/B4: 7.7735  Sterimol/L: 13.1436 
 
 Surface and Volume Properties
  Accessible surface: 507.14  Positive charged surface: 334.209  Negative charged surface: 172.931  Volume: 262.75
  Hydrophobic surface: 361.408  Hydrophilic surface: 145.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.