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OTAVA-ZINC01986382

 MMsINC code: MMs02577930
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6228 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: 0.0732048  Sterimol/B1: 2.17121  Sterimol/B2: 4.40612  Sterimol/B3: 4.64075
  Sterimol/B4: 7.68215  Sterimol/L: 18.5301 
 
 Surface and Volume Properties
  Accessible surface: 715.584  Positive charged surface: 442.509  Negative charged surface: 273.075  Volume: 409
  Hydrophobic surface: 578.949  Hydrophilic surface: 136.635
 
 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.