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ASINEX-ZINC04539414

 MMsINC code: MMs00350457
Type: Neutral
Formula: C18H22N2O3
SMILES:   O(CCNC(=O)C=1C=CC(=O)NC=1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C18H22N2O3/c1-12(2)15-6-4-13(3)10-16(15)23-9-8-19-18(22)14-5-7-17(21)20-11-14/h4-7,10-12H,8-9H2,1-3H3,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -4.38205  SlogP: 2.18332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121349  Sterimol/B1: 2.26165  Sterimol/B2: 2.94131  Sterimol/B3: 5.42067
  Sterimol/B4: 7.78688  Sterimol/L: 15.6849 
 
 Surface and Volume Properties
  Accessible surface: 595.853  Positive charged surface: 371.647  Negative charged surface: 224.206  Volume: 314.625
  Hydrophobic surface: 438.345  Hydrophilic surface: 157.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.