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TIMTEC-ZINC00839385

 MMsINC code: MMs03946531
Type: Neutral
Formula: C19H18N5O3+
SMILES:   OC1CN(c2[n+](c3c([nH]2)N(C)C(=O)NC3=O)C1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H17N5O3/c1-22-16-15(17(26)21-19(22)27)24-10-12(25)9-23(18(24)20-16)14-8-4-6-11-5-2-3-7-13(11)14/h2-8,12,25H,9-10H2,1H3,(H,21,26,27)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.385 g/mol  logS: -4.94712  SlogP: 1.534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192286  Sterimol/B1: 2.09319  Sterimol/B2: 4.49378  Sterimol/B3: 5.45457
  Sterimol/B4: 9.87036  Sterimol/L: 14.1711 
 
 Surface and Volume Properties
  Accessible surface: 578.054  Positive charged surface: 380.937  Negative charged surface: 189.584  Volume: 326.5
  Hydrophobic surface: 383.333  Hydrophilic surface: 194.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.