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CHEMDIV-ZINC01321725

 MMsINC code: MMs00865400
Type: Tautomer
Formula: C20H24N2
SMILES:   n1c2c(n(C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C20H24N2/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-21-18-7-5-6-8-19(18)22(20)4/h5-12,14-15H,13H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -5.55469  SlogP: 5.28277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146404  Sterimol/B1: 3.60507  Sterimol/B2: 3.92169  Sterimol/B3: 4.28962
  Sterimol/B4: 6.89919  Sterimol/L: 15.3599 
 
 Surface and Volume Properties
  Accessible surface: 572.328  Positive charged surface: 383.833  Negative charged surface: 188.495  Volume: 318.375
  Hydrophobic surface: 503.768  Hydrophilic surface: 68.56
 
 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:


MMs00865399
CHEMDIV-ZINC01321725