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OTAVA-ZINC01985914

 MMsINC code: MMs02577829
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O)Cc1ccccc1
InChI:   InChI=1/C22H24N2O4/c1-15-8-10-19(11-9-15)23-21(26)16(2)28-22(27)18-12-20(25)24(14-18)13-17-6-4-3-5-7-17/h3-11,16,18H,12-14H2,1-2H3,(H,23,26)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.41799  SlogP: 3.18032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271312  Sterimol/B1: 2.43843  Sterimol/B2: 3.57882  Sterimol/B3: 3.75932
  Sterimol/B4: 7.64423  Sterimol/L: 21.4837 
 
 Surface and Volume Properties
  Accessible surface: 685.747  Positive charged surface: 422.373  Negative charged surface: 263.374  Volume: 374.125
  Hydrophobic surface: 564.492  Hydrophilic surface: 121.255
 
 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.