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MAYBRIDGE-ZINC04375917

 MMsINC code: MMs02172535
Type: Neutral
Formula: C15H20N4O
SMILES:   O=C1N(C=Nc2ncccc12)CCCN1CCCCC1
InChI:   InChI=1/C15H20N4O/c20-15-13-6-4-7-16-14(13)17-12-19(15)11-5-10-18-8-2-1-3-9-18/h4,6-7,12H,1-3,5,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.352 g/mol  logS: -1.88867  SlogP: 2.0732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583955  Sterimol/B1: 2.88027  Sterimol/B2: 3.33759  Sterimol/B3: 3.43976
  Sterimol/B4: 5.59193  Sterimol/L: 16.5143 
 
 Surface and Volume Properties
  Accessible surface: 517.445  Positive charged surface: 399.327  Negative charged surface: 118.118  Volume: 271.625
  Hydrophobic surface: 420.149  Hydrophilic surface: 97.296
 
 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


MMs02172536
MAYBRIDGE-ZINC04375917