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PUBCHEM-ZINC00743397

 MMsINC code: MMs02735769
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C(NC(C(CC)C)C(=O)Nc1cc2CCCc2cc1)C1CCCCC1
InChI:   InChI=1/C22H32N2O2/c1-3-15(2)20(24-21(25)17-8-5-4-6-9-17)22(26)23-19-13-12-16-10-7-11-18(16)14-19/h12-15,17,20H,3-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -6.22105  SlogP: 4.22494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801631  Sterimol/B1: 2.17548  Sterimol/B2: 2.45963  Sterimol/B3: 5.4938
  Sterimol/B4: 8.93996  Sterimol/L: 18.5518 
 
 Surface and Volume Properties
  Accessible surface: 650.86  Positive charged surface: 476.869  Negative charged surface: 173.991  Volume: 373.25
  Hydrophobic surface: 569.349  Hydrophilic surface: 81.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.