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CHEMDIV-ZINC06809309

 MMsINC code: MMs01036824
Type: Neutral
Formula: C18H24N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCN(CCCC)C
InChI:   InChI=1/C18H24N4O/c1-3-4-10-21(2)11-7-12-22-13-19-16-14-8-5-6-9-15(14)20-17(16)18(22)23/h5-6,8-9,13,20H,3-4,7,10-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -3.56842  SlogP: 3.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470923  Sterimol/B1: 2.52806  Sterimol/B2: 2.93229  Sterimol/B3: 4.85212
  Sterimol/B4: 5.54802  Sterimol/L: 20.5453 
 
 Surface and Volume Properties
  Accessible surface: 608.087  Positive charged surface: 438.703  Negative charged surface: 163.629  Volume: 321.625
  Hydrophobic surface: 483.602  Hydrophilic surface: 124.485
 
 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


MMs01036825
CHEMDIV-ZINC06809309