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NCID-ZINC01666009

 MMsINC code: MMs02302133
Type: Neutral
Formula: C18H23NO
SMILES:   OC(C(N(CC)CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-3-19(4-2)17(15-11-7-5-8-12-15)18(20)16-13-9-6-10-14-16/h5-14,17-18,20H,3-4H2,1-2H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.47611  SlogP: 3.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222917  Sterimol/B1: 2.31255  Sterimol/B2: 3.55372  Sterimol/B3: 4.62991
  Sterimol/B4: 6.75799  Sterimol/L: 14.2316 
 
 Surface and Volume Properties
  Accessible surface: 484.731  Positive charged surface: 313.379  Negative charged surface: 171.352  Volume: 286.75
  Hydrophobic surface: 434.91  Hydrophilic surface: 49.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02302134
NCID-ZINC01666009