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PEAKDALE-ZINC01736344

 MMsINC code: MMs02614043
Type: Neutral
Formula: C18H24N4O2
SMILES:   O1CCN(CC1)CCCNc1ncc(cn1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H24N4O2/c1-23-17-5-3-15(4-6-17)16-13-20-18(21-14-16)19-7-2-8-22-9-11-24-12-10-22/h3-6,13-14H,2,7-12H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.55384  SlogP: 2.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012626  Sterimol/B1: 3.02617  Sterimol/B2: 3.21249  Sterimol/B3: 3.55909
  Sterimol/B4: 4.36651  Sterimol/L: 22.2575 
 
 Surface and Volume Properties
  Accessible surface: 626.669  Positive charged surface: 502.156  Negative charged surface: 113.442  Volume: 328.875
  Hydrophobic surface: 545.433  Hydrophilic surface: 81.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02614044
PEAKDALE-ZINC01736344