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AURORAFEINCHEMIE-ZINC04000003

 MMsINC code: MMs00460369
Type: Neutral
Formula: C27H38N2O2
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CN2CC(N(CC2)c2cc(ccc2)C)C)C1=O
InChI:   InChI=1/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13-14,19-20,22-23,25H,6,8,10-12,15-17H2,1-4H3/t19-,20-,22+,23+,25+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -5.77293  SlogP: 4.81972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085711  Sterimol/B1: 2.18791  Sterimol/B2: 2.31069  Sterimol/B3: 6.64047
  Sterimol/B4: 7.02582  Sterimol/L: 19.3873 
 
 Surface and Volume Properties
  Accessible surface: 707.701  Positive charged surface: 516.816  Negative charged surface: 190.885  Volume: 437.875
  Hydrophobic surface: 598.851  Hydrophilic surface: 108.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs00460370
AURORAFEINCHEMIE-ZINC04000003