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PUBCHEM-ZINC03607334

MMsINC code: MMs03020511

Type: Ionized
Formula: C17H22N3O+
SMILES:   O=C(NC=1CC[NH+](CC=1)CCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C17H21N3O/c1-13(21)19-15-7-10-20(11-8-15)9-6-14-12-18-17-5-3-2-4-16(14)17/h2-5,7,12,18H,6,8-11H2,1H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -2.36537  SlogP: 1.01897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406264  Sterimol/B1: 2.96655  Sterimol/B2: 3.6791  Sterimol/B3: 4.34976
  Sterimol/B4: 4.70479  Sterimol/L: 18.4524 
 
 Surface and Volume Properties
  Accessible surface: 561.548  Positive charged surface: 377.076  Negative charged surface: 179.819  Volume: 297.25
  Hydrophobic surface: 424.177  Hydrophilic surface: 137.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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MMs03020510
PUBCHEM-ZINC03607334