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IBS-ZINC05219761

 MMsINC code: MMs01932852
Type: Neutral
Formula: C19H22N6O3
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)CC)C
InChI:   InChI=1/C19H22N6O3/c1-3-12-5-7-13(8-6-12)23-9-4-10-24-15-16(21-18(23)24)22(2)19(28)25(17(15)27)11-14(20)26/h5-8H,3-4,9-11H2,1-2H3,(H2,20,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.424 g/mol  logS: -4.65965  SlogP: 1.75097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307221  Sterimol/B1: 2.65576  Sterimol/B2: 3.60189  Sterimol/B3: 3.87176
  Sterimol/B4: 7.90446  Sterimol/L: 18.6579 
 
 Surface and Volume Properties
  Accessible surface: 624.76  Positive charged surface: 443.863  Negative charged surface: 180.897  Volume: 349.875
  Hydrophobic surface: 406.291  Hydrophilic surface: 218.469
 
 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: no related molecules available.