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CHEMBRIDGE-ZINC01229252

 MMsINC code: MMs00691831
Type: Tautomer
Formula: C22H28N2
SMILES:   n1(c2c(cc(cc2)CN(CC2CC2)CCC)c2c1cccc2)CC
InChI:   InChI=1/C22H28N2/c1-3-13-23(15-17-9-10-17)16-18-11-12-22-20(14-18)19-7-5-6-8-21(19)24(22)4-2/h5-8,11-12,14,17H,3-4,9-10,13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -4.77182  SlogP: 5.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111101  Sterimol/B1: 1.969  Sterimol/B2: 2.47132  Sterimol/B3: 5.66884
  Sterimol/B4: 9.05282  Sterimol/L: 15.0379 
 
 Surface and Volume Properties
  Accessible surface: 629.916  Positive charged surface: 417.723  Negative charged surface: 201.037  Volume: 358.875
  Hydrophobic surface: 540.142  Hydrophilic surface: 89.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00691830
CHEMBRIDGE-ZINC01229252