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PUBCHEM-ZINC00336835

 MMsINC code: MMs02658026
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=C(NC(C)(C)C)c1cc(cnc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C15H23N3O2/c1-14(2,3)17-12(19)10-7-11(9-16-8-10)13(20)18-15(4,5)6/h7-9H,1-6H3,(H,17,19)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -2.38226  SlogP: 2.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460775  Sterimol/B1: 2.21402  Sterimol/B2: 2.37557  Sterimol/B3: 4.87366
  Sterimol/B4: 5.48686  Sterimol/L: 17.0286 
 
 Surface and Volume Properties
  Accessible surface: 538.633  Positive charged surface: 375.046  Negative charged surface: 163.587  Volume: 291.875
  Hydrophobic surface: 368.956  Hydrophilic surface: 169.677
 
 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: no related molecules available.