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NCID-ZINC01668972

 MMsINC code: MMs02305081
Type: Neutral
Formula: C18H23NO2
SMILES:   O(c1cc(OCCN(CC)CC)ccc1)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-3-19(4-2)13-14-20-17-11-8-12-18(15-17)21-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.77028  SlogP: 4.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981355  Sterimol/B1: 2.10671  Sterimol/B2: 5.08465  Sterimol/B3: 5.71343
  Sterimol/B4: 5.75059  Sterimol/L: 15.3026 
 
 Surface and Volume Properties
  Accessible surface: 580.321  Positive charged surface: 388.98  Negative charged surface: 191.341  Volume: 304.125
  Hydrophobic surface: 535.019  Hydrophilic surface: 45.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02305082
NCID-ZINC01668972