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FDA-ZINC01481789

 MMsINC code: MMs01725430
Type: Tautomer
Formula: C20H24N2
SMILES:   n1ccccc1C(C)C=1c2c(CC=1CCN(C)C)cccc2
InChI:   InChI=1/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -3.08649  SlogP: 4.14667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154115  Sterimol/B1: 1.98976  Sterimol/B2: 4.91157  Sterimol/B3: 6.01308
  Sterimol/B4: 6.63385  Sterimol/L: 13.8976 
 
 Surface and Volume Properties
  Accessible surface: 564.846  Positive charged surface: 422.863  Negative charged surface: 141.983  Volume: 317.625
  Hydrophobic surface: 537.175  Hydrophilic surface: 27.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01725429
FDA-ZINC01481789