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CHEMDIV-ZINC06809303

 MMsINC code: MMs01036814
Type: Neutral
Formula: C17H20N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCN1CCCC1
InChI:   InChI=1/C17H20N4O/c22-17-16-15(13-6-1-2-7-14(13)19-16)18-12-21(17)11-5-10-20-8-3-4-9-20/h1-2,6-7,12,19H,3-5,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -3.0766  SlogP: 2.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486528  Sterimol/B1: 2.23692  Sterimol/B2: 4.14498  Sterimol/B3: 4.19355
  Sterimol/B4: 4.80986  Sterimol/L: 18.1162 
 
 Surface and Volume Properties
  Accessible surface: 561.885  Positive charged surface: 394.703  Negative charged surface: 161.339  Volume: 293.875
  Hydrophobic surface: 458.567  Hydrophilic surface: 103.318
 
 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


MMs01036815
CHEMDIV-ZINC06809303