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IBS-ZINC05242100

 MMsINC code: MMs01933280
Type: Neutral
Formula: C19H22N4O
SMILES:   O(CCNC=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1)C
InChI:   InChI=1/C19H22N4O/c1-4-8-16-14(2)22-19-17(15-9-6-5-7-10-15)13-21-23(19)18(16)20-11-12-24-3/h4-7,9-10,13,20H,1,8,11-12H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.61596  SlogP: 3.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649845  Sterimol/B1: 2.84627  Sterimol/B2: 2.86455  Sterimol/B3: 4.17813
  Sterimol/B4: 8.39443  Sterimol/L: 16.9788 
 
 Surface and Volume Properties
  Accessible surface: 614.387  Positive charged surface: 439.389  Negative charged surface: 174.998  Volume: 329.25
  Hydrophobic surface: 543.652  Hydrophilic surface: 70.735
 
 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.