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IFLAB-ZINC01780072

 MMsINC code: MMs01985819
Type: Neutral
Formula: C16H22N4O
SMILES:   O1CCN(CC1)CCCNc1ncnc2c1cc(cc2)C
InChI:   InChI=1/C16H22N4O/c1-13-3-4-15-14(11-13)16(19-12-18-15)17-5-2-6-20-7-9-21-10-8-20/h3-4,11-12H,2,5-10H2,1H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.379 g/mol  logS: -3.1072  SlogP: 2.07242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270019  Sterimol/B1: 1.969  Sterimol/B2: 2.7783  Sterimol/B3: 3.55833
  Sterimol/B4: 8.71966  Sterimol/L: 17.0476 
 
 Surface and Volume Properties
  Accessible surface: 562.882  Positive charged surface: 441.27  Negative charged surface: 116.301  Volume: 290.75
  Hydrophobic surface: 466.004  Hydrophilic surface: 96.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01985820
IFLAB-ZINC01780072