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FDA-ZINC01081577

 MMsINC code: MMs01725416
Type: Neutral
Formula: C20H25N3O2
SMILES:   OCC(NC(=O)C1C=C2C(N(C1)C)Cc1c3c2cccc3[nH]c1)CC
InChI:   InChI=1/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -2.64984  SlogP: 1.92467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494202  Sterimol/B1: 2.90117  Sterimol/B2: 3.45576  Sterimol/B3: 4.43
  Sterimol/B4: 7.46424  Sterimol/L: 15.4941 
 
 Surface and Volume Properties
  Accessible surface: 588.732  Positive charged surface: 431.223  Negative charged surface: 152.984  Volume: 336.375
  Hydrophobic surface: 437.281  Hydrophilic surface: 151.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01725417
FDA-ZINC01081577