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CHEMBLOCK-ZINC01062418

 MMsINC code: MMs00512062
Type: Neutral
Formula: C16H22N4O
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCCC1)C
InChI:   InChI=1/C16H22N4O/c1-12(21)17-13-6-7-15-14(10-13)18-16(19(15)2)11-20-8-4-3-5-9-20/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.379 g/mol  logS: -2.36546  SlogP: 3.1432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771936  Sterimol/B1: 2.3746  Sterimol/B2: 3.7592  Sterimol/B3: 4.30517
  Sterimol/B4: 6.66589  Sterimol/L: 16.1398 
 
 Surface and Volume Properties
  Accessible surface: 538.259  Positive charged surface: 396.226  Negative charged surface: 142.033  Volume: 292.125
  Hydrophobic surface: 452.774  Hydrophilic surface: 85.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00512063
CHEMBLOCK-ZINC01062418