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IBS-ZINC02406821

 MMsINC code: MMs01853858
Type: Neutral
Formula: C19H22N6O3
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CC(CN3c1cc(ccc1)C)C)C
InChI:   InChI=1/C19H22N6O3/c1-11-5-4-6-13(7-11)23-8-12(2)9-24-15-16(21-18(23)24)22(3)19(28)25(17(15)27)10-14(20)26/h4-7,12H,8-10H2,1-3H3,(H2,20,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.424 g/mol  logS: -4.3462  SlogP: 1.74302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353459  Sterimol/B1: 3.12889  Sterimol/B2: 3.49094  Sterimol/B3: 4.90889
  Sterimol/B4: 6.8928  Sterimol/L: 17.8621 
 
 Surface and Volume Properties
  Accessible surface: 620.522  Positive charged surface: 429.279  Negative charged surface: 191.243  Volume: 350
  Hydrophobic surface: 406.231  Hydrophilic surface: 214.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.