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ENAMINE-ZINC02636245

 MMsINC code: MMs01265807
Type: Neutral
Formula: C24H28N2O2
SMILES:   O=C(N1Cc2c(CC1C(=O)NC1CCCCCC1)cccc2)c1ccccc1
InChI:   InChI=1/C24H28N2O2/c27-23(25-21-14-6-1-2-7-15-21)22-16-19-12-8-9-13-20(19)17-26(22)24(28)18-10-4-3-5-11-18/h3-5,8-13,21-22H,1-2,6-7,14-17H2,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.53572  SlogP: 4.35907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102757  Sterimol/B1: 2.34157  Sterimol/B2: 3.491  Sterimol/B3: 4.24962
  Sterimol/B4: 10.8846  Sterimol/L: 15.6764 
 
 Surface and Volume Properties
  Accessible surface: 642.121  Positive charged surface: 413.457  Negative charged surface: 228.665  Volume: 378.625
  Hydrophobic surface: 603.145  Hydrophilic surface: 38.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.