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PUBCHEM-ZINC06066953

 MMsINC code: MMs03519855
Type: Neutral
Formula: C21H26N2O2
SMILES:   O1CC2C3C(CN4C(C5(C2N(c2c5cccc2)C(=O)C)CC4)C3)C1C
InChI:   InChI=1/C21H26N2O2/c1-12-15-10-22-8-7-21-17-5-3-4-6-18(17)23(13(2)24)20(21)16(11-25-12)14(15)9-19(21)22/h3-6,12,14-16,19-20H,7-11H2,1-2H3/t12-,14-,15-,16-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.01696  SlogP: 2.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154693  Sterimol/B1: 3.57285  Sterimol/B2: 4.03464  Sterimol/B3: 4.62458
  Sterimol/B4: 7.03074  Sterimol/L: 13.9125 
 
 Surface and Volume Properties
  Accessible surface: 515.429  Positive charged surface: 372.12  Negative charged surface: 143.308  Volume: 330.125
  Hydrophobic surface: 459.369  Hydrophilic surface: 56.06
 
 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


MMs03519856
PUBCHEM-ZINC06066953