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NCID-ZINC05766773

 MMsINC code: MMs02496993
Type: Neutral
Formula: C20H21NO2
SMILES:   O1CC1CO\N=C/1\c2c(CCC\1Cc1ccccc1)cccc2
InChI:   InChI=1/C20H21NO2/c1-2-6-15(7-3-1)12-17-11-10-16-8-4-5-9-19(16)20(17)21-23-14-18-13-22-18/h1-9,17-18H,10-14H2/b21-20+/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -4.49376  SlogP: 3.61114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859405  Sterimol/B1: 2.39598  Sterimol/B2: 3.50634  Sterimol/B3: 3.56058
  Sterimol/B4: 10.9318  Sterimol/L: 13.8595 
 
 Surface and Volume Properties
  Accessible surface: 573.379  Positive charged surface: 345.528  Negative charged surface: 227.851  Volume: 313.875
  Hydrophobic surface: 531.286  Hydrophilic surface: 42.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.