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NCID-ZINC05808486

 MMsINC code: MMs02498519
Type: Ionized
Formula: C18H20N3O2+
SMILES:   Oc1cc2c(nc3c(c2)cccc3C(=O)NCC[NH+](C)C)cc1
InChI:   InChI=1/C18H19N3O2/c1-21(2)9-8-19-18(23)15-5-3-4-12-10-13-11-14(22)6-7-16(13)20-17(12)15/h3-7,10-11,22H,8-9H2,1-2H3,(H,19,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -3.47778  SlogP: 0.9679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422734  Sterimol/B1: 2.44263  Sterimol/B2: 4.53551  Sterimol/B3: 5.30533
  Sterimol/B4: 7.01374  Sterimol/L: 15.4881 
 
 Surface and Volume Properties
  Accessible surface: 564.514  Positive charged surface: 390.359  Negative charged surface: 163.055  Volume: 308.25
  Hydrophobic surface: 411.361  Hydrophilic surface: 153.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02498518
NCID-ZINC05808486