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IBS-ZINC03109437

 MMsINC code: MMs01870509
Type: Neutral
Formula: C24H32N2O3
SMILES:   O(CC(O)CN(Cc1ccc(OC)cc1)C(C)(C)C)c1c2c([nH]cc2C)ccc1
InChI:   InChI=1/C24H32N2O3/c1-17-13-25-21-7-6-8-22(23(17)21)29-16-19(27)15-26(24(2,3)4)14-18-9-11-20(28-5)12-10-18/h6-13,19,25,27H,14-16H2,1-5H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -4.38089  SlogP: 4.79172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575807  Sterimol/B1: 2.30362  Sterimol/B2: 3.82682  Sterimol/B3: 4.50211
  Sterimol/B4: 7.68075  Sterimol/L: 20.9483 
 
 Surface and Volume Properties
  Accessible surface: 687.66  Positive charged surface: 469.365  Negative charged surface: 212.51  Volume: 405.125
  Hydrophobic surface: 553.617  Hydrophilic surface: 134.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01870510
IBS-ZINC03109437