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NCID-ZINC01683583

 MMsINC code: MMs02317218
Type: Neutral
Formula: C22H31NO
SMILES:   OC(CN(CCCC)CCCC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H31NO/c1-3-5-16-23(17-6-4-2)18-22(24)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-15,22,24H,3-6,16-18H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -5.56857  SlogP: 5.3847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459307  Sterimol/B1: 2.24508  Sterimol/B2: 2.78736  Sterimol/B3: 4.62142
  Sterimol/B4: 8.5196  Sterimol/L: 19.7385 
 
 Surface and Volume Properties
  Accessible surface: 661.738  Positive charged surface: 418.822  Negative charged surface: 230.703  Volume: 364
  Hydrophobic surface: 575.706  Hydrophilic surface: 86.032
 
 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: 1
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Ions/Tautomers related molecules


MMs02317219
NCID-ZINC01683583