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CHEMBRIDGE-ZINC04977680

 MMsINC code: MMs00816635
Type: Neutral
Formula: C18H24N4O
SMILES:   O(C)c1ccc(CN2CCN(CC2)c2ncccn2)c(C)c1C
InChI:   InChI=1/C18H24N4O/c1-14-15(2)17(23-3)6-5-16(14)13-21-9-11-22(12-10-21)18-19-7-4-8-20-18/h4-8H,9-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -3.31629  SlogP: 2.69064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115545  Sterimol/B1: 2.08074  Sterimol/B2: 3.47069  Sterimol/B3: 4.84269
  Sterimol/B4: 7.04561  Sterimol/L: 16.9551 
 
 Surface and Volume Properties
  Accessible surface: 578.151  Positive charged surface: 474.172  Negative charged surface: 103.979  Volume: 319.25
  Hydrophobic surface: 534.687  Hydrophilic surface: 43.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00816636
CHEMBRIDGE-ZINC04977680