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NCID-ZINC01729516

 MMsINC code: MMs02352607
Type: Ionized
Formula: C15H19N2O+
SMILES:   OC(C1[NH2+]CCCC1)c1cc2c(nccc2)cc1
InChI:   InChI=1/C15H18N2O/c18-15(14-5-1-2-8-17-14)12-6-7-13-11(10-12)4-3-9-16-13/h3-4,6-7,9-10,14-15,17-18H,1-2,5,8H2/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -2.24114  SlogP: 1.4796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123096  Sterimol/B1: 3.04699  Sterimol/B2: 3.19422  Sterimol/B3: 4.77323
  Sterimol/B4: 5.4388  Sterimol/L: 14.5906 
 
 Surface and Volume Properties
  Accessible surface: 478.785  Positive charged surface: 352.946  Negative charged surface: 120.998  Volume: 251.5
  Hydrophobic surface: 390.487  Hydrophilic surface: 88.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02352606
NCID-ZINC01729516