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OTAVA-ZINC05010572

 MMsINC code: MMs02586825
Type: Neutral
Formula: C24H28N2O4
SMILES:   O1C(CN(CC1C)Cc1c2c(oc(C)c2C(=O)Nc2ccccc2C)ccc1O)C
InChI:   InChI=1/C24H28N2O4/c1-14-7-5-6-8-19(14)25-24(28)22-17(4)30-21-10-9-20(27)18(23(21)22)13-26-11-15(2)29-16(3)12-26/h5-10,15-16,27H,11-13H2,1-4H3,(H,25,28)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.72946  SlogP: 4.88314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38361  Sterimol/B1: 2.18507  Sterimol/B2: 5.70699  Sterimol/B3: 7.31737
  Sterimol/B4: 7.65148  Sterimol/L: 13.0747 
 
 Surface and Volume Properties
  Accessible surface: 668.62  Positive charged surface: 427.691  Negative charged surface: 238.335  Volume: 400
  Hydrophobic surface: 557.249  Hydrophilic surface: 111.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02586826
OTAVA-ZINC05010572