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AURORAFEINCHEMIE-ZINC03999464

 MMsINC code: MMs00460094
Type: Neutral
Formula: C23H32N2O2
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CN(CCc2ncccc2)C)C1=O
InChI:   InChI=1/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,13,16,18-19,21H,6-7,9-10,12,14-15H2,1-3H3/t16-,18+,19+,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -3.82536  SlogP: 3.87007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559864  Sterimol/B1: 2.22028  Sterimol/B2: 3.63792  Sterimol/B3: 3.68453
  Sterimol/B4: 7.26351  Sterimol/L: 19.6795 
 
 Surface and Volume Properties
  Accessible surface: 641.363  Positive charged surface: 478.937  Negative charged surface: 162.426  Volume: 381.125
  Hydrophobic surface: 552.233  Hydrophilic surface: 89.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00460095
AURORAFEINCHEMIE-ZINC03999464