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OTAVA-ZINC01986385

 MMsINC code: MMs02577933
Type: Neutral
Formula: C24H28N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1c(cccc1C)CC)C)=O)Cc1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-4-19-12-8-9-16(2)22(19)25-23(28)17(3)30-24(29)20-13-21(27)26(15-20)14-18-10-6-5-7-11-18/h5-12,17,20H,4,13-15H2,1-3H3,(H,25,28)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.78023  SlogP: 3.74269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409605  Sterimol/B1: 2.69117  Sterimol/B2: 2.78294  Sterimol/B3: 4.81152
  Sterimol/B4: 7.37771  Sterimol/L: 20.466 
 
 Surface and Volume Properties
  Accessible surface: 709.283  Positive charged surface: 440.059  Negative charged surface: 269.224  Volume: 407.625
  Hydrophobic surface: 583.301  Hydrophilic surface: 125.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.