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CHEMSTAR-ZINC04109131

 MMsINC code: MMs01103545
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)CC(=O)NCCN(CC)CC)C
InChI:   InChI=1/C17H24N4O2/c1-4-21(5-2)11-10-18-16(22)12-15-13-8-6-7-9-14(13)17(23)20(3)19-15/h6-9H,4-5,10-12H2,1-3H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.69226  SlogP: 1.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370322  Sterimol/B1: 2.67642  Sterimol/B2: 3.66218  Sterimol/B3: 4.71602
  Sterimol/B4: 6.87526  Sterimol/L: 17.5117 
 
 Surface and Volume Properties
  Accessible surface: 606.025  Positive charged surface: 451.08  Negative charged surface: 154.944  Volume: 318.875
  Hydrophobic surface: 471.237  Hydrophilic surface: 134.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01103546
CHEMSTAR-ZINC04109131