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OTAVA-ZINC01907915

 MMsINC code: MMs02565602
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1c2c(ccc(c2)C)C(=O)C(OCC(=O)N2CCN(CC2)C)=C1c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O4/c1-16-4-7-18(8-5-16)23-24(22(28)19-9-6-17(2)14-20(19)30-23)29-15-21(27)26-12-10-25(3)11-13-26/h4-9,14H,10-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.69605  SlogP: 3.03794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.089177  Sterimol/B1: 2.41728  Sterimol/B2: 4.12761  Sterimol/B3: 4.21444
  Sterimol/B4: 9.90863  Sterimol/L: 18.8623 
 
 Surface and Volume Properties
  Accessible surface: 704.339  Positive charged surface: 497.724  Negative charged surface: 206.615  Volume: 397.375
  Hydrophobic surface: 635.909  Hydrophilic surface: 68.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02565603
OTAVA-ZINC01907915