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IFLAB-ZINC05256437

 MMsINC code: MMs02086065
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(C(=O)CCNC(=O)N1CCn2c(ccc2)C1c1ccc(cc1)C)CC
InChI:   InChI=1/C20H25N3O3/c1-3-26-18(24)10-11-21-20(25)23-14-13-22-12-4-5-17(22)19(23)16-8-6-15(2)7-9-16/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.76435  SlogP: 3.22622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573981  Sterimol/B1: 3.29201  Sterimol/B2: 4.28513  Sterimol/B3: 5.71559
  Sterimol/B4: 7.08501  Sterimol/L: 18.4283 
 
 Surface and Volume Properties
  Accessible surface: 653.687  Positive charged surface: 466.166  Negative charged surface: 187.521  Volume: 351.125
  Hydrophobic surface: 549.556  Hydrophilic surface: 104.131
 
 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.