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ENAMINE-ZINC02645312

 MMsINC code: MMs01271734
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C)c1ccc(cc1)CCNC(=O)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:   InChI=1/C23H26N2O2/c1-15-3-9-21-19(13-15)20-14-17(6-10-22(20)25-21)23(26)24-12-11-16-4-7-18(27-2)8-5-16/h4-8,10,14-15,25H,3,9,11-13H2,1-2H3,(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.30469  SlogP: 4.27371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230426  Sterimol/B1: 2.28392  Sterimol/B2: 3.41439  Sterimol/B3: 3.99058
  Sterimol/B4: 8.04306  Sterimol/L: 22.0418 
 
 Surface and Volume Properties
  Accessible surface: 670.744  Positive charged surface: 474.055  Negative charged surface: 191.889  Volume: 368.875
  Hydrophobic surface: 567.747  Hydrophilic surface: 102.997
 
 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.