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PUBCHEM-ZINC05797260

 MMsINC code: MMs03390304
Type: Neutral
Formula: C19H22N5O2+
SMILES:   O=C1N(C(C=C)C)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccc(cc1)C)C
InChI:   InChI=1/C19H21N5O2/c1-5-13(3)24-17(25)15-16(21(4)19(24)26)20-18-22(10-11-23(15)18)14-8-6-12(2)7-9-14/h5-9,13H,1,10-11H2,2-4H3/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -4.46315  SlogP: 2.61522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387549  Sterimol/B1: 3.75298  Sterimol/B2: 4.02874  Sterimol/B3: 4.05445
  Sterimol/B4: 6.1318  Sterimol/L: 17.7086 
 
 Surface and Volume Properties
  Accessible surface: 608.585  Positive charged surface: 419.198  Negative charged surface: 189.387  Volume: 338.875
  Hydrophobic surface: 451.438  Hydrophilic surface: 157.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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: no related molecules available.