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NANOSIN-ZINC04427970

 MMsINC code: MMs02207389
Type: Neutral
Formula: C22H39NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)CNCCO
InChI:   InChI=1/C22H39NO2/c1-20-10-4-3-5-16(20)6-7-17-18(20)8-11-21(2)19(17)9-12-22(21,25)15-23-13-14-24/h16-19,23-25H,3-15H2,1-2H3/t16-,17+,18-,19+,20+,21+,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.559 g/mol  logS: -6.18838  SlogP: 3.7322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808211  Sterimol/B1: 2.06446  Sterimol/B2: 3.41215  Sterimol/B3: 5.10179
  Sterimol/B4: 5.6066  Sterimol/L: 17.9726 
 
 Surface and Volume Properties
  Accessible surface: 589.414  Positive charged surface: 480.798  Negative charged surface: 108.616  Volume: 368
  Hydrophobic surface: 478.214  Hydrophilic surface: 111.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.