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CHEMBRIDGE-ZINC04989355

 MMsINC code: MMs00821516
Type: Tautomer
Formula: C20H30N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C20H30N2/c1-20(2,3)16-8-10-17(11-9-16)21-13-12-15-14-22-19-7-5-4-6-18(15)19/h4-7,14,16-17,21-22H,8-13H2,1-3H3/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -5.00877  SlogP: 4.90487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623756  Sterimol/B1: 3.25639  Sterimol/B2: 3.92433  Sterimol/B3: 4.13336
  Sterimol/B4: 5.03749  Sterimol/L: 17.4274 
 
 Surface and Volume Properties
  Accessible surface: 590.943  Positive charged surface: 406.406  Negative charged surface: 180.197  Volume: 330.25
  Hydrophobic surface: 477.112  Hydrophilic surface: 113.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00821515
CHEMBRIDGE-ZINC04989355