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MAYBRIDGE-ZINC00136890

 MMsINC code: MMs02138498
Type: Neutral
Formula: C16H32N4O2
SMILES:   O=C(NC1CCCC1CNC(=O)NC(C)(C)C)NC(C)(C)C
InChI:   InChI=1/C16H32N4O2/c1-15(2,3)19-13(21)17-10-11-8-7-9-12(11)18-14(22)20-16(4,5)6/h11-12H,7-10H2,1-6H3,(H2,17,19,21)(H2,18,20,22)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=12.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.458 g/mol  logS: -2.41186  SlogP: 2.3505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0617175  Sterimol/B1: 2.02846  Sterimol/B2: 3.82038  Sterimol/B3: 4.93981
  Sterimol/B4: 7.62825  Sterimol/L: 16.9894 
 
 Surface and Volume Properties
  Accessible surface: 621.777  Positive charged surface: 467.852  Negative charged surface: 153.925  Volume: 331.875
  Hydrophobic surface: 437.529  Hydrophilic surface: 184.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.