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AURORAFEINCHEMIE-ZINC04028458

 MMsINC code: MMs00462772
Type: Neutral
Formula: C23H31NO2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCCc2ccccc2)C1=O
InChI:   InChI=1/C23H31NO2/c1-16-7-6-11-23(2)14-21-18(13-20(16)23)19(22(25)26-21)15-24-12-10-17-8-4-3-5-9-17/h3-5,8-9,18-21,24H,1,6-7,10-15H2,2H3/t18-,19-,20+,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.98445  SlogP: 4.13287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438806  Sterimol/B1: 2.79994  Sterimol/B2: 3.3629  Sterimol/B3: 4.70247
  Sterimol/B4: 5.66591  Sterimol/L: 20.0008 
 
 Surface and Volume Properties
  Accessible surface: 631.25  Positive charged surface: 430.363  Negative charged surface: 200.887  Volume: 368.5
  Hydrophobic surface: 530.576  Hydrophilic surface: 100.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00462773
AURORAFEINCHEMIE-ZINC04028458