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ENAMINE-ZINC03592640

 MMsINC code: MMs01519199
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C20H27N3O3/c1-13(2)15-4-6-16(7-5-15)21-17(24)12-23-18(25)20(22-19(23)26)10-8-14(3)9-11-20/h4-7,13-14H,8-12H2,1-3H3,(H,21,24)(H,22,26)/t14-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -5.52164  SlogP: 3.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422597  Sterimol/B1: 2.55899  Sterimol/B2: 3.90391  Sterimol/B3: 4.01268
  Sterimol/B4: 6.64048  Sterimol/L: 19.6032 
 
 Surface and Volume Properties
  Accessible surface: 633.361  Positive charged surface: 428.992  Negative charged surface: 204.369  Volume: 353.25
  Hydrophobic surface: 449.238  Hydrophilic surface: 184.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.