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CHEMDIV-ZINC06809304

 MMsINC code: MMs01036816
Type: Neutral
Formula: C18H24N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCN(CCC)CCC
InChI:   InChI=1/C18H24N4O/c1-3-9-21(10-4-2)11-12-22-13-19-16-14-7-5-6-8-15(14)20-17(16)18(22)23/h5-8,13,20H,3-4,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -3.38041  SlogP: 3.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397487  Sterimol/B1: 2.25116  Sterimol/B2: 3.28307  Sterimol/B3: 3.39899
  Sterimol/B4: 8.71798  Sterimol/L: 17.9026 
 
 Surface and Volume Properties
  Accessible surface: 604.572  Positive charged surface: 414.239  Negative charged surface: 184.593  Volume: 318.625
  Hydrophobic surface: 459.811  Hydrophilic surface: 144.761
 
 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


MMs01036817
CHEMDIV-ZINC06809304