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IBS-ZINC02259218

 MMsINC code: MMs01817233
Type: Neutral
Formula: C16H19N3O2
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCOCC
InChI:   InChI=1/C16H19N3O2/c1-3-21-8-4-7-19-10-17-14-12-9-11(2)5-6-13(12)18-15(14)16(19)20/h5-6,9-10,18H,3-4,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.5701  SlogP: 3.01852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454141  Sterimol/B1: 2.14546  Sterimol/B2: 3.65902  Sterimol/B3: 4.51821
  Sterimol/B4: 5.33913  Sterimol/L: 18.9124 
 
 Surface and Volume Properties
  Accessible surface: 554.899  Positive charged surface: 386.573  Negative charged surface: 163.386  Volume: 281.625
  Hydrophobic surface: 427.1  Hydrophilic surface: 127.799
 
 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: no related molecules available.