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PUBCHEM-ZINC05695851

 MMsINC code: MMs03351558
Type: Neutral
Formula: C18H20N5O3+
SMILES:   O=C1N(CCCO)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)13-7-4-3-5-8-13)20(2)18(26)21(16(14)25)9-6-10-24/h3-5,7-8,11,24H,6,9-10H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -3.48731  SlogP: 1.24692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455242  Sterimol/B1: 2.25645  Sterimol/B2: 2.77773  Sterimol/B3: 4.19761
  Sterimol/B4: 8.66052  Sterimol/L: 18.1991 
 
 Surface and Volume Properties
  Accessible surface: 603.011  Positive charged surface: 439.878  Negative charged surface: 163.133  Volume: 330
  Hydrophobic surface: 436.953  Hydrophilic surface: 166.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.