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NCID-ZINC01696342

 MMsINC code: MMs02327119
Type: Neutral
Formula: C15H28N5O3+
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(CC[N+](CCC)(C)C)C=O
InChI:   InChI=1/C15H27N5O3/c1-5-7-19-13(16)12(14(22)17-15(19)23)18(11-21)8-10-20(3,4)9-6-2/h11H,5-10H2,1-4H3,(H2-,16,17,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.421 g/mol  logS: -1.20706  SlogP: 0.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122964  Sterimol/B1: 2.42745  Sterimol/B2: 3.93785  Sterimol/B3: 4.22659
  Sterimol/B4: 8.13359  Sterimol/L: 15.1386 
 
 Surface and Volume Properties
  Accessible surface: 576.282  Positive charged surface: 433.54  Negative charged surface: 142.741  Volume: 324
  Hydrophobic surface: 316.659  Hydrophilic surface: 259.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.