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ENAMINE-ZINC05798074

 MMsINC code: MMs01640369
Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H29N3O3/c1-6-7-14(4)21-17(24)12-23-18(25)20(5,22-19(23)26)16-10-8-15(9-11-16)13(2)3/h8-11,13-14H,6-7,12H2,1-5H3,(H,21,24)(H,22,26)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -5.17794  SlogP: 3.1933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052694  Sterimol/B1: 2.39689  Sterimol/B2: 3.82396  Sterimol/B3: 4.32926
  Sterimol/B4: 7.57635  Sterimol/L: 18.9212 
 
 Surface and Volume Properties
  Accessible surface: 665.034  Positive charged surface: 445.114  Negative charged surface: 219.92  Volume: 366.125
  Hydrophobic surface: 450.082  Hydrophilic surface: 214.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.