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NCID-ZINC05049463

 MMsINC code: MMs02433230
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O1C2CC(=O)N3C4C5(C6[NH+](CC(C(C24)C6)CC1)CC5)c1c3cccc1
InChI:   InChI=1/C21H24N2O2/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/h1-4,12-13,16-17,19-20H,5-11H2/p+1/t12-,13-,16+,17-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -2.89053  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.543738  Sterimol/B1: 2.3197  Sterimol/B2: 2.57613  Sterimol/B3: 6.24355
  Sterimol/B4: 7.96799  Sterimol/L: 10.9756 
 
 Surface and Volume Properties
  Accessible surface: 497.658  Positive charged surface: 377.734  Negative charged surface: 119.924  Volume: 324.125
  Hydrophobic surface: 417.814  Hydrophilic surface: 79.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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:


MMs02433229
NCID-ZINC05049463