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NCID-ZINC01683592

 MMsINC code: MMs02317234
Type: Neutral
Formula: C26H35NO
SMILES:   OC(CN(CCCCC)CCCCC)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C26H35NO/c1-3-5-11-17-27(18-12-6-4-2)20-26(28)25-19-21-13-7-8-14-22(21)23-15-9-10-16-24(23)25/h7-10,13-16,19,26,28H,3-6,11-12,17-18,20H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.572 g/mol  logS: -7.92839  SlogP: 6.8043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520833  Sterimol/B1: 2.28044  Sterimol/B2: 2.80468  Sterimol/B3: 4.97725
  Sterimol/B4: 10.0715  Sterimol/L: 19.0622 
 
 Surface and Volume Properties
  Accessible surface: 698.759  Positive charged surface: 455.514  Negative charged surface: 224.212  Volume: 414.5
  Hydrophobic surface: 615.089  Hydrophilic surface: 83.67
 
 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


MMs02317235
NCID-ZINC01683592