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AURORAFEINCHEMIE-ZINC04086890

 MMsINC code: MMs00468269
Type: Neutral
Formula: C23H31NO2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNC(C)c2ccccc2)C1=O
InChI:   InChI=1/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,16,18-21,24H,1,7-8,11-14H2,2-3H3/t16-,18+,19+,20-,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -5.25019  SlogP: 4.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659183  Sterimol/B1: 2.09332  Sterimol/B2: 3.47506  Sterimol/B3: 4.23358
  Sterimol/B4: 7.33085  Sterimol/L: 18.3283 
 
 Surface and Volume Properties
  Accessible surface: 619.866  Positive charged surface: 410.803  Negative charged surface: 209.063  Volume: 368
  Hydrophobic surface: 498.938  Hydrophilic surface: 120.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00468270
AURORAFEINCHEMIE-ZINC04086890