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ENAMINE-ZINC02640369

 MMsINC code: MMs01268692
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)NCc1ccc(cc1)C)c1ccccc1C
InChI:   InChI=1/C22H28N2O2/c1-15(2)13-20(24-21(25)19-8-6-5-7-17(19)4)22(26)23-14-18-11-9-16(3)10-12-18/h5-12,15,20H,13-14H2,1-4H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.97874  SlogP: 4.03074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654611  Sterimol/B1: 3.47069  Sterimol/B2: 4.68371  Sterimol/B3: 5.04982
  Sterimol/B4: 5.42612  Sterimol/L: 19.5591 
 
 Surface and Volume Properties
  Accessible surface: 667.054  Positive charged surface: 416.565  Negative charged surface: 250.489  Volume: 369.25
  Hydrophobic surface: 572.661  Hydrophilic surface: 94.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.