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IFLAB-ZINC04071322

MMsINC code: MMs02012505

Type: Ionized
Formula: C19H21N2O2+
SMILES:   O=C1N(CC[NH+]2CCCCC2)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C19H20N2O2/c22-18-15-8-4-6-14-7-5-9-16(17(14)15)19(23)21(18)13-12-20-10-2-1-3-11-20/h4-9H,1-3,10-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.8111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -4.44026  SlogP: 1.5046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435635  Sterimol/B1: 2.43308  Sterimol/B2: 3.02124  Sterimol/B3: 3.69367
  Sterimol/B4: 7.26471  Sterimol/L: 16.5114 
 
 Surface and Volume Properties
  Accessible surface: 546.97  Positive charged surface: 368.811  Negative charged surface: 167.088  Volume: 307.125
  Hydrophobic surface: 462.39  Hydrophilic surface: 84.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs02012504
IFLAB-ZINC04071322