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PUBCHEM-ZINC05695857

 MMsINC code: MMs03351564
Type: Neutral
Formula: C18H20N5O3+
SMILES:   O=C1N(CCOC)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1)C)C
InChI:   InChI=1/C18H19N5O3/c1-12-11-22-14-15(19-17(22)23(12)13-7-5-4-6-8-13)20(2)18(25)21(16(14)24)9-10-26-3/h4-8,11H,9-10H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=66.2656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -3.63072  SlogP: 1.51092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772733  Sterimol/B1: 2.14536  Sterimol/B2: 2.54664  Sterimol/B3: 4.85846
  Sterimol/B4: 8.72643  Sterimol/L: 16.4824 
 
 Surface and Volume Properties
  Accessible surface: 603.435  Positive charged surface: 466.257  Negative charged surface: 137.178  Volume: 330.875
  Hydrophobic surface: 492.67  Hydrophilic surface: 110.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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.