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ENAMINE-ZINC03299824

 MMsINC code: MMs01357917
Type: Neutral
Formula: C21H25N3O3
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ccc(NC(=O)C)cc1)c1cc(ccc1)C
InChI:   InChI=1/C21H25N3O3/c1-13(2)19(24-20(26)16-7-5-6-14(3)12-16)21(27)23-18-10-8-17(9-11-18)22-15(4)25/h5-13,19H,1-4H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.94156  SlogP: 3.34652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575272  Sterimol/B1: 2.68028  Sterimol/B2: 3.58519  Sterimol/B3: 5.47248
  Sterimol/B4: 6.99915  Sterimol/L: 20.5615 
 
 Surface and Volume Properties
  Accessible surface: 664.173  Positive charged surface: 400.104  Negative charged surface: 264.069  Volume: 363.875
  Hydrophobic surface: 524.139  Hydrophilic surface: 140.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.