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ENAMINE-ZINC02654648

 MMsINC code: MMs01277931
Type: Neutral
Formula: C25H23N3O3
SMILES:   o1cccc1C(=O)N1Cc2c(CC1C(=O)NCCc1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C25H23N3O3/c29-24(26-12-11-18-15-27-21-9-4-3-8-20(18)21)22-14-17-6-1-2-7-19(17)16-28(22)25(30)23-10-5-13-31-23/h1-10,13,15,22,27H,11-12,14,16H2,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.4202  SlogP: 3.95324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038117  Sterimol/B1: 2.097  Sterimol/B2: 2.44772  Sterimol/B3: 5.41355
  Sterimol/B4: 10.8306  Sterimol/L: 18.4047 
 
 Surface and Volume Properties
  Accessible surface: 694.148  Positive charged surface: 400.832  Negative charged surface: 289.105  Volume: 398.5
  Hydrophobic surface: 598.51  Hydrophilic surface: 95.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.