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IBS-ZINC00520548

 MMsINC code: MMs01744692
Type: Neutral
Formula: C19H18N4O2
SMILES:   O(C)c1cc(ccc1)C=1Nc2n(ncn2)C(C=1)c1ccc(OC)cc1
InChI:   InChI=1/C19H18N4O2/c1-24-15-8-6-13(7-9-15)18-11-17(22-19-20-12-21-23(18)19)14-4-3-5-16(10-14)25-2/h3-12,18H,1-2H3,(H,20,21,22)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.63236  SlogP: 3.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128025  Sterimol/B1: 2.1626  Sterimol/B2: 2.27489  Sterimol/B3: 5.6082
  Sterimol/B4: 9.4993  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 590.567  Positive charged surface: 405.995  Negative charged surface: 184.572  Volume: 320.75
  Hydrophobic surface: 463.652  Hydrophilic surface: 126.915
 
 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.