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MAYBRIDGE-ZINC04366727

 MMsINC code: MMs02171626
Type: Tautomer
Formula: C22H30N2
SMILES:   N(C1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H30N2/c1-22(2,3)19-9-11-20(12-10-19)23-21-13-15-24(16-14-21)17-18-7-5-4-6-8-18/h4-12,21,23H,13-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -5.41909  SlogP: 5.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614973  Sterimol/B1: 2.44475  Sterimol/B2: 3.72133  Sterimol/B3: 4.82238
  Sterimol/B4: 6.44918  Sterimol/L: 18.2947 
 
 Surface and Volume Properties
  Accessible surface: 626.638  Positive charged surface: 432.722  Negative charged surface: 193.916  Volume: 359.625
  Hydrophobic surface: 553.373  Hydrophilic surface: 73.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02171625
MAYBRIDGE-ZINC04366727