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IBS-ZINC05120218

 MMsINC code: MMs01923759
Type: Neutral
Formula: C19H22N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=C(NCCc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C19H22N4O3/c1-4-14(16-17(24)22(2)19(26)23(3)18(16)25)20-10-9-12-11-21-15-8-6-5-7-13(12)15/h5-8,11,20-21H,4,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -2.99211  SlogP: 2.01447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864476  Sterimol/B1: 2.47559  Sterimol/B2: 3.90623  Sterimol/B3: 5.1422
  Sterimol/B4: 8.22574  Sterimol/L: 17.3812 
 
 Surface and Volume Properties
  Accessible surface: 614.656  Positive charged surface: 424.372  Negative charged surface: 185.602  Volume: 338.5
  Hydrophobic surface: 459.288  Hydrophilic surface: 155.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.