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CHEMDIV-ZINC00104302

 MMsINC code: MMs00832875
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(Nc1cc(nc2c1cccc2)C)CN(CC)CC
InChI:   InChI=1/C16H21N3O/c1-4-19(5-2)11-16(20)18-15-10-12(3)17-14-9-7-6-8-13(14)15/h6-10H,4-5,11H2,1-3H3,(H,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -3.04121  SlogP: 2.82352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095434  Sterimol/B1: 1.969  Sterimol/B2: 4.46559  Sterimol/B3: 6.18579
  Sterimol/B4: 6.22834  Sterimol/L: 14.7494 
 
 Surface and Volume Properties
  Accessible surface: 539.277  Positive charged surface: 364.959  Negative charged surface: 169.386  Volume: 282
  Hydrophobic surface: 450.204  Hydrophilic surface: 89.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00832876
CHEMDIV-ZINC00104302