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ENAMINE-ZINC03416772

 MMsINC code: MMs01429384
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-15(2)16(3)23-19(26)14-25-20(27)22(24-21(25)28,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16H,14H2,1-3H3,(H,23,26)(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.80082  SlogP: 2.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129254  Sterimol/B1: 2.36073  Sterimol/B2: 3.55613  Sterimol/B3: 6.62835
  Sterimol/B4: 7.39073  Sterimol/L: 17.2339 
 
 Surface and Volume Properties
  Accessible surface: 654.064  Positive charged surface: 388.484  Negative charged surface: 265.579  Volume: 374.75
  Hydrophobic surface: 495.652  Hydrophilic surface: 158.412
 
 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.