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PUBCHEM-ZINC05933198

 MMsINC code: MMs03451125
Type: Neutral
Formula: C19H22N6O2
SMILES:   O(CC1CCCCC1)c1nc(nc2[nH]cnc12)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=62.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.425 g/mol  logS: -6.48213  SlogP: 3.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564216  Sterimol/B1: 2.1155  Sterimol/B2: 4.18904  Sterimol/B3: 4.98132
  Sterimol/B4: 9.61175  Sterimol/L: 13.701 
 
 Surface and Volume Properties
  Accessible surface: 618.384  Positive charged surface: 454.354  Negative charged surface: 164.029  Volume: 344.125
  Hydrophobic surface: 401.519  Hydrophilic surface: 216.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.