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OTAVA-ZINC05487884

 MMsINC code: MMs02598832
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1ccc(cc1C)C)=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C25H30N2O4/c1-4-5-6-19-8-10-21(11-9-19)27-15-20(14-24(27)29)25(30)31-16-23(28)26-22-12-7-17(2)13-18(22)3/h7-13,20H,4-6,14-16H2,1-3H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.32679  SlogP: 4.18081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189912  Sterimol/B1: 2.53177  Sterimol/B2: 3.07261  Sterimol/B3: 4.57913
  Sterimol/B4: 5.84285  Sterimol/L: 26.3295 
 
 Surface and Volume Properties
  Accessible surface: 777.981  Positive charged surface: 510.538  Negative charged surface: 267.443  Volume: 422.5
  Hydrophobic surface: 648.274  Hydrophilic surface: 129.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.