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PUBCHEM-ZINC06117542

 MMsINC code: MMs03546560
Type: Neutral
Formula: C21H22N2O2
SMILES:   O1C2CC(=O)N3C4C5(C6N(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/t13-,16-,17-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -2.83238  SlogP: 2.0925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198977  Sterimol/B1: 3.4693  Sterimol/B2: 4.5619  Sterimol/B3: 5.01924
  Sterimol/B4: 5.89227  Sterimol/L: 13.2932 
 
 Surface and Volume Properties
  Accessible surface: 493.621  Positive charged surface: 346.735  Negative charged surface: 146.886  Volume: 311.25
  Hydrophobic surface: 405.282  Hydrophilic surface: 88.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03546561
PUBCHEM-ZINC06117542