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NCID-ZINC01655121

 MMsINC code: MMs02293744
Type: Neutral
Formula: C19H22N8O
SMILES:   OCCCCn1nnc(c1)Cn1ncc2c1ncnc2NCc1ccccc1
InChI:   InChI=1/C19H22N8O/c28-9-5-4-8-26-12-16(24-25-26)13-27-19-17(11-23-27)18(21-14-22-19)20-10-15-6-2-1-3-7-15/h1-3,6-7,11-12,14,28H,4-5,8-10,13H2,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.44 g/mol  logS: -3.07672  SlogP: 2.6499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415815  Sterimol/B1: 3.35099  Sterimol/B2: 3.42545  Sterimol/B3: 5.40187
  Sterimol/B4: 6.48729  Sterimol/L: 22.8375 
 
 Surface and Volume Properties
  Accessible surface: 702.4  Positive charged surface: 492.619  Negative charged surface: 204.099  Volume: 361.5
  Hydrophobic surface: 499.84  Hydrophilic surface: 202.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.