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ENAMINE-ZINC03414357

 MMsINC code: MMs01427998
Type: Neutral
Formula: C21H25N3O3
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC1(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H25N3O3/c1-13(2)14(3)22-18(25)12-24-19(26)21(4,23-20(24)27)17-10-9-15-7-5-6-8-16(15)11-17/h5-11,13-14H,12H2,1-4H3,(H,22,25)(H,23,27)/t14-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -5.23801  SlogP: 3.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510403  Sterimol/B1: 3.31016  Sterimol/B2: 3.98155  Sterimol/B3: 4.19664
  Sterimol/B4: 4.75261  Sterimol/L: 19.7751 
 
 Surface and Volume Properties
  Accessible surface: 639.371  Positive charged surface: 380.115  Negative charged surface: 247.564  Volume: 361.75
  Hydrophobic surface: 451.367  Hydrophilic surface: 188.004
 
 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.