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NCID-ZINC01706306

 MMsINC code: MMs02334689
Type: Neutral
Formula: C27H37NO
SMILES:   OC(CCN(CCCCC)CCCCC)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C27H37NO/c1-3-5-11-18-28(19-12-6-4-2)20-17-27(29)26-21-22-13-7-8-14-23(22)24-15-9-10-16-25(24)26/h7-10,13-16,21,27,29H,3-6,11-12,17-20H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.599 g/mol  logS: -8.13016  SlogP: 7.1944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910227  Sterimol/B1: 1.97724  Sterimol/B2: 2.972  Sterimol/B3: 5.59501
  Sterimol/B4: 12.5813  Sterimol/L: 18.3467 
 
 Surface and Volume Properties
  Accessible surface: 758.053  Positive charged surface: 513.409  Negative charged surface: 226.389  Volume: 435.5
  Hydrophobic surface: 678.695  Hydrophilic surface: 79.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02334690
NCID-ZINC01706306