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COMGENEX-ZINC06712387

 MMsINC code: MMs01191843
Type: Neutral
Formula: C18H27N4O3+
SMILES:   O=C([O-])c1cc2[nH+]c(n(c2cc1)CC(C)C)C(NC(=O)C[NH+](C)C)C
InChI:   InChI=1/C18H26N4O3/c1-11(2)9-22-15-7-6-13(18(24)25)8-14(15)20-17(22)12(3)19-16(23)10-21(4)5/h6-8,11-12H,9-10H2,1-5H3,(H,19,23)(H,24,25)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -2.81346  SlogP: -0.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781273  Sterimol/B1: 2.5532  Sterimol/B2: 4.0157  Sterimol/B3: 4.58182
  Sterimol/B4: 7.03263  Sterimol/L: 17.9396 
 
 Surface and Volume Properties
  Accessible surface: 617.785  Positive charged surface: 437  Negative charged surface: 180.784  Volume: 352.75
  Hydrophobic surface: 362.188  Hydrophilic surface: 255.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 3
  Chiral centers: 1
 
 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


MMs01191845
COMGENEX-ZINC06712387


MMs01191844
COMGENEX-ZINC06712387