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ASINEX-ZINC04130512

 MMsINC code: MMs00307738
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CNCC=C
InChI:   InChI=1/C14H16N2O2/c1-3-6-15-9-11-7-10-4-5-12(18-2)8-13(10)16-14(11)17/h3-5,7-8,15H,1,6,9H2,2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.53833  SlogP: 1.8063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481787  Sterimol/B1: 3.03353  Sterimol/B2: 3.39179  Sterimol/B3: 3.90571
  Sterimol/B4: 4.7176  Sterimol/L: 17.145 
 
 Surface and Volume Properties
  Accessible surface: 499.397  Positive charged surface: 338.873  Negative charged surface: 160.524  Volume: 246.25
  Hydrophobic surface: 340.246  Hydrophilic surface: 159.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00307739
ASINEX-ZINC04130512