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PUBCHEM-ZINC06077983

 MMsINC code: MMs03530837
Type: Neutral
Formula: C14H22N5O3+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCCC3)N(C1=2)CCOCC)C
InChI:   InChI=1/C14H21N5O3/c1-3-22-9-8-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-6-4-5-7-18/h3-9H2,1-2H3,(H,16,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.362 g/mol  logS: -1.77063  SlogP: -0.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206331  Sterimol/B1: 2.19452  Sterimol/B2: 2.93693  Sterimol/B3: 6.23991
  Sterimol/B4: 6.90412  Sterimol/L: 13.1421 
 
 Surface and Volume Properties
  Accessible surface: 526.418  Positive charged surface: 428.581  Negative charged surface: 97.8374  Volume: 289.75
  Hydrophobic surface: 362.561  Hydrophilic surface: 163.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.