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PUBCHEM-ZINC06131458

MMsINC code: MMs03551978

Type: Neutral
Formula: C20H25N2O+
SMILES:   O(CCC[n+]1c2c([nH]c1C(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O/c1-15(2)20-21-18-7-4-5-8-19(18)22(20)13-6-14-23-17-11-9-16(3)10-12-17/h4-5,7-12,15H,6,13-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.433 g/mol  logS: -4.59044  SlogP: 4.62272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642853  Sterimol/B1: 3.33638  Sterimol/B2: 4.4194  Sterimol/B3: 5.60701
  Sterimol/B4: 6.05018  Sterimol/L: 17.6314 
 
 Surface and Volume Properties
  Accessible surface: 615.909  Positive charged surface: 400.682  Negative charged surface: 215.227  Volume: 331.5
  Hydrophobic surface: 534.15  Hydrophilic surface: 81.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.