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ASINEX-ZINC02890077

 MMsINC code: MMs00280159
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1Nc2cc(C)c(cc2NC1CC(=O)NCCc1ccccc1)C
InChI:   InChI=1/C20H23N3O2/c1-13-10-16-17(11-14(13)2)23-20(25)18(22-16)12-19(24)21-9-8-15-6-4-3-5-7-15/h3-7,10-11,18,22H,8-9,12H2,1-2H3,(H,21,24)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.36397  SlogP: 2.78501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462315  Sterimol/B1: 1.969  Sterimol/B2: 3.02612  Sterimol/B3: 4.06133
  Sterimol/B4: 9.27494  Sterimol/L: 18.2408 
 
 Surface and Volume Properties
  Accessible surface: 630.606  Positive charged surface: 397.274  Negative charged surface: 233.332  Volume: 336.75
  Hydrophobic surface: 504.538  Hydrophilic surface: 126.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.