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CHEMBLOCK-ZINC00090306

 MMsINC code: MMs00496124
Type: Neutral
Formula: C19H21NO
SMILES:   O=C1Nc2c(cc(C)c(c2)C)C(C1)c1ccc(cc1)CC
InChI:   InChI=1/C19H21NO/c1-4-14-5-7-15(8-6-14)16-11-19(21)20-18-10-13(3)12(2)9-17(16)18/h5-10,16H,4,11H2,1-3H3,(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -5.2322  SlogP: 4.33991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193171  Sterimol/B1: 2.10391  Sterimol/B2: 3.01834  Sterimol/B3: 5.14836
  Sterimol/B4: 8.04011  Sterimol/L: 14.054 
 
 Surface and Volume Properties
  Accessible surface: 531.346  Positive charged surface: 331.099  Negative charged surface: 200.247  Volume: 290.875
  Hydrophobic surface: 446.024  Hydrophilic surface: 85.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.