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PUBCHEM-ZINC05695332

 MMsINC code: MMs03351353
Type: Neutral
Formula: C17H20N5O2+
SMILES:   O=C1N(CC)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1C)C
InChI:   InChI=1/C17H19N5O2/c1-4-20-15(23)13-14(19(3)17(20)24)18-16-21(9-10-22(13)16)12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -3.65347  SlogP: 2.06062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098718  Sterimol/B1: 3.39986  Sterimol/B2: 4.03114  Sterimol/B3: 5.10969
  Sterimol/B4: 5.7282  Sterimol/L: 16.3588 
 
 Surface and Volume Properties
  Accessible surface: 561.583  Positive charged surface: 411.28  Negative charged surface: 150.303  Volume: 312
  Hydrophobic surface: 440.539  Hydrophilic surface: 121.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.