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ASINEX-ZINC04384091

 MMsINC code: MMs00328677
Type: Neutral
Formula: C18H25N3O2
SMILES:   o1nc(nc1CCC(=O)NC(C)C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H25N3O2/c1-12(2)19-15(22)10-11-16-20-17(21-23-16)13-6-8-14(9-7-13)18(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -5.94725  SlogP: 3.49127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350241  Sterimol/B1: 2.38169  Sterimol/B2: 2.85589  Sterimol/B3: 4.27259
  Sterimol/B4: 6.28291  Sterimol/L: 20.2027 
 
 Surface and Volume Properties
  Accessible surface: 624.588  Positive charged surface: 410.103  Negative charged surface: 214.485  Volume: 322.625
  Hydrophobic surface: 441.985  Hydrophilic surface: 182.603
 
 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.