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PUBCHEM-ZINC06252733

 MMsINC code: MMs03640046
Type: Ionized
Formula: C21H23N2O2+
SMILES:   O1C2CC(=O)N3C4C5(C6[NH+](CC(C(C24)C6)=CC1)CC5)c1c3cccc1
InChI:   InChI=1/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=125.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.427 g/mol  logS: -2.80799  SlogP: 0.6754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176477  Sterimol/B1: 3.68385  Sterimol/B2: 3.91346  Sterimol/B3: 4.31726
  Sterimol/B4: 6.46748  Sterimol/L: 13.6857 
 
 Surface and Volume Properties
  Accessible surface: 505.831  Positive charged surface: 371.799  Negative charged surface: 134.032  Volume: 317.375
  Hydrophobic surface: 398.176  Hydrophilic surface: 107.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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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Parent related molecule:


MMs03640045
PUBCHEM-ZINC06252733