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PUBCHEM-ZINC03753600

 MMsINC code: MMs03070544
Type: Neutral
Formula: C22H27NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc(ccc1C)C)c1ccccc1C
InChI:   InChI=1/C22H27NO2/c1-15-11-12-17(3)19(14-15)21(18-9-5-4-8-16(18)2)23-13-7-6-10-20(23)22(24)25/h4-5,8-9,11-12,14,20-21H,6-7,10,13H2,1-3H3,(H,24,25)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.19598  SlogP: 4.73586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377488  Sterimol/B1: 4.38598  Sterimol/B2: 4.60693  Sterimol/B3: 5.41034
  Sterimol/B4: 5.97536  Sterimol/L: 12.9946 
 
 Surface and Volume Properties
  Accessible surface: 557.425  Positive charged surface: 352.161  Negative charged surface: 205.264  Volume: 346.875
  Hydrophobic surface: 496.65  Hydrophilic surface: 60.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03070545
PUBCHEM-ZINC03753600