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NCID-ZINC04972491

 MMsINC code: MMs02421212
Type: Neutral
Formula: C16H28N4O4
SMILES:   O=C1NC(=NC(=O)C1(CCC(C)C)CC)NCCCC(N)C(O)=O
InChI:   InChI=1/C16H28N4O4/c1-4-16(8-7-10(2)3)13(23)19-15(20-14(16)24)18-9-5-6-11(17)12(21)22/h10-11H,4-9,17H2,1-3H3,(H,21,22)(H2,18,19,20,23,24)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=6.69425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.57486  SlogP: 0.6131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818138  Sterimol/B1: 2.44955  Sterimol/B2: 3.73741  Sterimol/B3: 4.2898
  Sterimol/B4: 9.5123  Sterimol/L: 16.5506 
 
 Surface and Volume Properties
  Accessible surface: 622.554  Positive charged surface: 427.11  Negative charged surface: 195.444  Volume: 330.5
  Hydrophobic surface: 312.101  Hydrophilic surface: 310.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.