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NCID-ZINC05049463

 MMsINC code: MMs02433229
Type: Neutral
Formula: C21H24N2O2
SMILES:   O1C2CC(=O)N3C4C5(C6N(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/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)=330.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -2.91492  SlogP: 2.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.566837  Sterimol/B1: 3.09376  Sterimol/B2: 3.27816  Sterimol/B3: 5.58485
  Sterimol/B4: 8.01559  Sterimol/L: 11.2604 
 
 Surface and Volume Properties
  Accessible surface: 478.115  Positive charged surface: 347.022  Negative charged surface: 131.093  Volume: 310.625
  Hydrophobic surface: 423.441  Hydrophilic surface: 54.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02433230
NCID-ZINC05049463