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PUBCHEM-ZINC05643965

 MMsINC code: MMs03333107
Type: Neutral
Formula: C18H26N4O
SMILES:   O1CCN(CC1)CCc1nc(N(CC)CC)c2c(n1)cccc2
InChI:   InChI=1/C18H26N4O/c1-3-22(4-2)18-15-7-5-6-8-16(15)19-17(20-18)9-10-21-11-13-23-14-12-21/h5-8H,3-4,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -3.08373  SlogP: 2.35067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110243  Sterimol/B1: 2.22213  Sterimol/B2: 2.44122  Sterimol/B3: 5.90436
  Sterimol/B4: 9.18444  Sterimol/L: 15.0031 
 
 Surface and Volume Properties
  Accessible surface: 594.2  Positive charged surface: 460.641  Negative charged surface: 131.209  Volume: 326.125
  Hydrophobic surface: 507.867  Hydrophilic surface: 86.333
 
 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


MMs03333108
PUBCHEM-ZINC05643965