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FDA-ZINC01678302

 MMsINC code: MMs01725661
Type: Tautomer
Formula: C21H27N
SMILES:   N(CC(CC1c2c(CCc3c1cccc3)cccc2)C)(C)C
InChI:   InChI=1/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.72482  SlogP: 4.50484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191831  Sterimol/B1: 2.53112  Sterimol/B2: 4.00068  Sterimol/B3: 5.26096
  Sterimol/B4: 7.62939  Sterimol/L: 12.9094 
 
 Surface and Volume Properties
  Accessible surface: 517.694  Positive charged surface: 384.133  Negative charged surface: 133.561  Volume: 322.5
  Hydrophobic surface: 507.671  Hydrophilic surface: 10.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01725660
FDA-ZINC01678302