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PUBCHEM-ZINC05648382

 MMsINC code: MMs03334944
Type: Ionized
Formula: C22H25N2O2+
SMILES:   O1C2CC(=O)N3C4C5(C6[NH+](CC(C(C24)C6)=CCC1)CC5)c1c3cccc1
InChI:   InChI=1/C22H24N2O2/c25-19-11-17-20-14-10-18-22(7-8-23(18)12-13(14)4-3-9-26-17)15-5-1-2-6-16(15)24(19)21(20)22/h1-2,4-6,14,17-18,20-21H,3,7-12H2/p+1/b13-4-/t14-,17-,18-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -2.68991  SlogP: 1.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16156  Sterimol/B1: 3.55644  Sterimol/B2: 4.57277  Sterimol/B3: 4.74556
  Sterimol/B4: 5.93778  Sterimol/L: 14.0588 
 
 Surface and Volume Properties
  Accessible surface: 520.506  Positive charged surface: 384.847  Negative charged surface: 135.659  Volume: 336.875
  Hydrophobic surface: 438.06  Hydrophilic surface: 82.446
 
 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:


MMs03334943
PUBCHEM-ZINC05648382