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PUBCHEM-ZINC04672403

 MMsINC code: MMs03151551
Type: Neutral
Formula: C22H30N2O2
SMILES:   O=C1N(CC(=O)N(C1c1ccc(cc1)C)C1CC1)C1CCCC(C)C1C
InChI:   InChI=1/C22H30N2O2/c1-14-7-9-17(10-8-14)21-22(26)23(13-20(25)24(21)18-11-12-18)19-6-4-5-15(2)16(19)3/h7-10,15-16,18-19,21H,4-6,11-13H2,1-3H3/t15-,16-,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.85487  SlogP: 3.78952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132802  Sterimol/B1: 2.15997  Sterimol/B2: 3.04174  Sterimol/B3: 4.57023
  Sterimol/B4: 9.93244  Sterimol/L: 14.128 
 
 Surface and Volume Properties
  Accessible surface: 596.573  Positive charged surface: 401.872  Negative charged surface: 194.7  Volume: 365.25
  Hydrophobic surface: 468.096  Hydrophilic surface: 128.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.