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ASINEX-ZINC02597380

 MMsINC code: MMs00275634
Type: Neutral
Formula: C13H16N2O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CNCCO
InChI:   InChI=1/C13H16N2O3/c1-18-11-3-2-9-6-10(8-14-4-5-16)13(17)15-12(9)7-11/h2-3,6-7,14,16H,4-5,8H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.83956  SlogP: 0.6126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580089  Sterimol/B1: 3.20699  Sterimol/B2: 3.41217  Sterimol/B3: 3.92658
  Sterimol/B4: 4.73695  Sterimol/L: 16.4925 
 
 Surface and Volume Properties
  Accessible surface: 492.931  Positive charged surface: 369.716  Negative charged surface: 123.216  Volume: 237.625
  Hydrophobic surface: 345.669  Hydrophilic surface: 147.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00275635
ASINEX-ZINC02597380