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PUBCHEM-ZINC05160132

 MMsINC code: MMs03215877
Type: Neutral
Formula: C16H21N5O3
SMILES:   O=C1N(C)C(=Cn2c1ccc2)CCCN=C(NC(=O)C)NC(=O)C
InChI:   InChI=1/C16H21N5O3/c1-11(22)18-16(19-12(2)23)17-8-4-6-13-10-21-9-5-7-14(21)15(24)20(13)3/h5,7,9-10H,4,6,8H2,1-3H3,(H2,17,18,19,22,23)

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Potential Energy
Epot(MMFF94)=35.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.376 g/mol  logS: -1.38372  SlogP: 0.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867933  Sterimol/B1: 2.34921  Sterimol/B2: 3.30851  Sterimol/B3: 5.19835
  Sterimol/B4: 7.7198  Sterimol/L: 17.7793 
 
 Surface and Volume Properties
  Accessible surface: 609.37  Positive charged surface: 377.538  Negative charged surface: 231.832  Volume: 315.625
  Hydrophobic surface: 431.154  Hydrophilic surface: 178.216
 
 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.