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CHEMBRIDGE-ZINC00301893

 MMsINC code: MMs00604095
Type: Tautomer
Formula: C18H21N3
SMILES:   n1c2c(n(CCC)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C18H21N3/c1-4-13-21-17-8-6-5-7-16(17)19-18(21)14-9-11-15(12-10-14)20(2)3/h5-12H,4,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -4.84064  SlogP: 4.4457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241773  Sterimol/B1: 2.13102  Sterimol/B2: 2.66092  Sterimol/B3: 3.03614
  Sterimol/B4: 8.91039  Sterimol/L: 15.6718 
 
 Surface and Volume Properties
  Accessible surface: 535  Positive charged surface: 373.228  Negative charged surface: 161.772  Volume: 295.625
  Hydrophobic surface: 493.147  Hydrophilic surface: 41.853
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00604094
CHEMBRIDGE-ZINC00301893