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OTAVA-ZINC03970577

 MMsINC code: MMs02582437
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CC(CCC3)C)C2=O)cc1
InChI:   InChI=1/C24H28N2O2/c1-17-7-6-12-26(14-17)15-22-18(2)25-23-11-10-20(13-21(23)24(22)27)28-16-19-8-4-3-5-9-19/h3-5,8-11,13,17H,6-7,12,14-16H2,1-2H3,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.8955  SlogP: 5.1461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.051893  Sterimol/B1: 2.12524  Sterimol/B2: 3.57613  Sterimol/B3: 4.45903
  Sterimol/B4: 7.96683  Sterimol/L: 19.9526 
 
 Surface and Volume Properties
  Accessible surface: 676.089  Positive charged surface: 452.576  Negative charged surface: 223.513  Volume: 383.25
  Hydrophobic surface: 591.988  Hydrophilic surface: 84.101
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02582438
OTAVA-ZINC03970577