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PUBCHEM-ZINC05648382

 MMsINC code: MMs03334943
Type: Neutral
Formula: C22H24N2O2
SMILES:   O1C2CC(=O)N3C4C5(C6N(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/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)=141.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -2.7143  SlogP: 2.4826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152131  Sterimol/B1: 3.7342  Sterimol/B2: 4.29909  Sterimol/B3: 4.76527
  Sterimol/B4: 6.18488  Sterimol/L: 14.0461 
 
 Surface and Volume Properties
  Accessible surface: 509.971  Positive charged surface: 361.345  Negative charged surface: 148.626  Volume: 329.75
  Hydrophobic surface: 443.181  Hydrophilic surface: 66.79
 
 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


MMs03334944
PUBCHEM-ZINC05648382