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CHEMBRIDGE-ZINC02498870

 MMsINC code: MMs00711830
Type: Tautomer
Formula: C20H22N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC1CCc2c(C1)cccc2
InChI:   InChI=1/C20H22N2/c1-2-6-16-13-18(10-9-15(16)5-1)21-12-11-17-14-22-20-8-4-3-7-19(17)20/h1-8,14,18,21-22H,9-13H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.41 g/mol  logS: -3.69176  SlogP: 3.85741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563745  Sterimol/B1: 2.43462  Sterimol/B2: 3.46369  Sterimol/B3: 4.18576
  Sterimol/B4: 6.14365  Sterimol/L: 16.456 
 
 Surface and Volume Properties
  Accessible surface: 567.901  Positive charged surface: 365.258  Negative charged surface: 198.765  Volume: 306.375
  Hydrophobic surface: 506.759  Hydrophilic surface: 61.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00711829
CHEMBRIDGE-ZINC02498870