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SIAL-ZINC04556706

MMsINC code: MMs03922743

Type: Neutral
Formula: C19H36N8O4
SMILES:   O=C(NCC(=O)N)C1N(CCC1)C(=O)C(NC(=O)C(N)CC(C)C)CCCNC(N)=N
InChI:   InChI=1/C19H36N8O4/c1-11(2)9-12(20)16(29)26-13(5-3-7-24-19(22)23)18(31)27-8-4-6-14(27)17(30)25-10-15(21)28/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,30)(H,26,29)(H4,22,23,24)/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=75.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.549 g/mol  logS: -2.80806  SlogP: -2.29963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124683  Sterimol/B1: 2.77089  Sterimol/B2: 2.92612  Sterimol/B3: 5.39389
  Sterimol/B4: 12.2599  Sterimol/L: 19.274 
 
 Surface and Volume Properties
  Accessible surface: 777.059  Positive charged surface: 585.711  Negative charged surface: 191.348  Volume: 423.875
  Hydrophobic surface: 361.838  Hydrophilic surface: 415.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03922744
SIAL-ZINC04556706