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ENAMINE-ZINC03421723

 MMsINC code: MMs01432304
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C)c1cc(NC(=O)CN(C(C(=O)Nc2cc(ccc2)C(=O)C)C)C)ccc1
InChI:   InChI=1/C21H25N3O4/c1-14(21(27)23-17-8-5-7-16(11-17)15(2)25)24(3)13-20(26)22-18-9-6-10-19(12-18)28-4/h5-12,14H,13H2,1-4H3,(H,22,26)(H,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.17115  SlogP: 2.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705153  Sterimol/B1: 2.3235  Sterimol/B2: 4.13081  Sterimol/B3: 4.29777
  Sterimol/B4: 10.3564  Sterimol/L: 17.9291 
 
 Surface and Volume Properties
  Accessible surface: 684.475  Positive charged surface: 460.765  Negative charged surface: 223.71  Volume: 373.25
  Hydrophobic surface: 545.891  Hydrophilic surface: 138.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.