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CHEMBRIDGE-ZINC01227983

 MMsINC code: MMs00691514
Type: Tautomer
Formula: C21H26N2
SMILES:   n1(c2c(cc(cc2)CN2CC(CCC2)C)c2c1cccc2)CC
InChI:   InChI=1/C21H26N2/c1-3-23-20-9-5-4-8-18(20)19-13-17(10-11-21(19)23)15-22-12-6-7-16(2)14-22/h4-5,8-11,13,16H,3,6-7,12,14-15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -4.57005  SlogP: 5.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753633  Sterimol/B1: 2.37888  Sterimol/B2: 2.57456  Sterimol/B3: 4.94442
  Sterimol/B4: 8.36723  Sterimol/L: 16.0777 
 
 Surface and Volume Properties
  Accessible surface: 587.494  Positive charged surface: 404.288  Negative charged surface: 173.334  Volume: 332.125
  Hydrophobic surface: 535.709  Hydrophilic surface: 51.785
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00691513
CHEMBRIDGE-ZINC01227983