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AURORAFEINCHEMIE-ZINC04741491

MMsINC code: MMs00470742

Type: Ionized
Formula: C16H25N4O+
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C16H24N4O/c21-15(18-2-1-14-9-17-10-19-14)20-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,17,19)(H2,18,20,21)/p+1/t11-,12+,13-,16-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-4.53412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -2.99293  SlogP: 1.63927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0989224  Sterimol/B1: 3.52948  Sterimol/B2: 3.70058  Sterimol/B3: 4.25712
  Sterimol/B4: 5.40892  Sterimol/L: 14.6486 
 
 Surface and Volume Properties
  Accessible surface: 520.99  Positive charged surface: 477.515  Negative charged surface: 43.4747  Volume: 291.75
  Hydrophobic surface: 390.919  Hydrophilic surface: 130.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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MMs00470741
AURORAFEINCHEMIE-ZINC04741491