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ENAMINE-ZINC03465176

 MMsINC code: MMs01459234
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C)C(=O)NC1(CCC)c1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-3-12-21(16-9-5-4-6-10-16)19(26)24(20(27)23-21)14-18(25)22-17-11-7-8-15(2)13-17/h4-11,13H,3,12,14H2,1-2H3,(H,22,25)(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.31694  SlogP: 3.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802686  Sterimol/B1: 2.53752  Sterimol/B2: 3.19716  Sterimol/B3: 5.01415
  Sterimol/B4: 9.41931  Sterimol/L: 17.2637 
 
 Surface and Volume Properties
  Accessible surface: 642.254  Positive charged surface: 389.741  Negative charged surface: 252.513  Volume: 357
  Hydrophobic surface: 503.382  Hydrophilic surface: 138.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.