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AURORAFEINCHEMIE-ZINC04045419

 MMsINC code: MMs00464460
Type: Neutral
Formula: C25H32N2O3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCCc2c3cc(O)ccc3[nH]c2)C1=O
InChI:   InChI=1/C25H32N2O3/c1-15-4-3-8-25(2)12-23-19(11-21(15)25)20(24(29)30-23)14-26-9-7-16-13-27-22-6-5-17(28)10-18(16)22/h5-6,10,13,19-21,23,26-28H,1,3-4,7-9,11-12,14H2,2H3/t19-,20-,21+,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.9124  SlogP: 4.31977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036805  Sterimol/B1: 2.78665  Sterimol/B2: 4.13422  Sterimol/B3: 4.70677
  Sterimol/B4: 5.89477  Sterimol/L: 20.3158 
 
 Surface and Volume Properties
  Accessible surface: 692.832  Positive charged surface: 473.951  Negative charged surface: 214.536  Volume: 407
  Hydrophobic surface: 494.185  Hydrophilic surface: 198.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00464461
AURORAFEINCHEMIE-ZINC04045419