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PUBCHEM-ZINC05500948

 MMsINC code: MMs03288490
Type: Neutral
Formula: C16H25N5O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1[nH]cnc1)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C16H25N5O4/c1-16(2,3)25-15(24)20-11(7-10-8-18-9-19-10)14(23)21-6-4-5-12(21)13(17)22/h8-9,11-12H,4-7H2,1-3H3,(H2,17,22)(H,18,19)(H,20,24)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.407 g/mol  logS: -2.30559  SlogP: 0.32177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912977  Sterimol/B1: 2.17955  Sterimol/B2: 3.61291  Sterimol/B3: 5.48772
  Sterimol/B4: 6.84368  Sterimol/L: 15.4363 
 
 Surface and Volume Properties
  Accessible surface: 577.616  Positive charged surface: 437.096  Negative charged surface: 140.52  Volume: 327.375
  Hydrophobic surface: 349.34  Hydrophilic surface: 228.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03288491
PUBCHEM-ZINC05500948