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PUBCHEM-ZINC02181839

MMsINC code: MMs02882390

Type: Ionized
Formula: C16H23N2O+
SMILES:   OC(CNCC[NH2+]Cc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C16H22N2O/c1-13(19)11-17-9-10-18-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,13,17-19H,9-12H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.373 g/mol  logS: -2.87048  SlogP: 1.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491676  Sterimol/B1: 2.18945  Sterimol/B2: 4.38111  Sterimol/B3: 4.41425
  Sterimol/B4: 5.48861  Sterimol/L: 17.4344 
 
 Surface and Volume Properties
  Accessible surface: 556.453  Positive charged surface: 384.861  Negative charged surface: 161.802  Volume: 284.875
  Hydrophobic surface: 451.25  Hydrophilic surface: 105.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs02882389
PUBCHEM-ZINC02181839