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SIAL-ZINC04556649

 MMsINC code: MMs03922728
Type: Neutral
Formula: C18H36N4O3
SMILES:   O=C(NC(CC(C)C)C(=O)N)C(NC(=O)C(N)CC(C)C)CC(C)C
InChI:   InChI=1/C18H36N4O3/c1-10(2)7-13(19)17(24)22-15(9-12(5)6)18(25)21-14(16(20)23)8-11(3)4/h10-15H,7-9,19H2,1-6H3,(H2,20,23)(H,21,25)(H,22,24)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=86.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.511 g/mol  logS: -4.58386  SlogP: 0.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140383  Sterimol/B1: 3.04834  Sterimol/B2: 4.29396  Sterimol/B3: 5.30463
  Sterimol/B4: 8.36202  Sterimol/L: 17.0419 
 
 Surface and Volume Properties
  Accessible surface: 672.847  Positive charged surface: 471.389  Negative charged surface: 201.458  Volume: 374
  Hydrophobic surface: 371.617  Hydrophilic surface: 301.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03922729
SIAL-ZINC04556649