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PUBCHEM-ZINC05115926

 MMsINC code: MMs03203720
Type: Neutral
Formula: C16H22N4O2
SMILES:   O=C1N\C(=C/c2[nH]c(nc2)CC=C(C)C)\C(=O)NC1C(C)C
InChI:   InChI=1/C16H22N4O2/c1-9(2)5-6-13-17-8-11(18-13)7-12-15(21)20-14(10(3)4)16(22)19-12/h5,7-8,10,14H,6H2,1-4H3,(H,17,18)(H,19,22)(H,20,21)/b12-7+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=104.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -3.24901  SlogP: 1.52987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938023  Sterimol/B1: 2.03478  Sterimol/B2: 3.5521  Sterimol/B3: 3.92661
  Sterimol/B4: 8.4962  Sterimol/L: 15.1539 
 
 Surface and Volume Properties
  Accessible surface: 556.424  Positive charged surface: 380.602  Negative charged surface: 175.822  Volume: 298.125
  Hydrophobic surface: 388.13  Hydrophilic surface: 168.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.