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CHEMBRIDGE-ZINC00446076

 MMsINC code: MMs00617470
Type: Neutral
Formula: C16H21N3
SMILES:   [nH]1c/2c(CCC\C\2=N\N)c2cc(ccc12)C(C)(C)C
InChI:   InChI=1/C16H21N3/c1-16(2,3)10-7-8-13-12(9-10)11-5-4-6-14(19-17)15(11)18-13/h7-9,18H,4-6,17H2,1-3H3/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.365 g/mol  logS: -4.60044  SlogP: 3.46447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495972  Sterimol/B1: 3.59873  Sterimol/B2: 3.64914  Sterimol/B3: 4.06303
  Sterimol/B4: 5.23054  Sterimol/L: 15.1851 
 
 Surface and Volume Properties
  Accessible surface: 500.932  Positive charged surface: 338.461  Negative charged surface: 156.775  Volume: 269
  Hydrophobic surface: 332.781  Hydrophilic surface: 168.151
 
 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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Ions/Tautomers related molecules: no related molecules available.