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IBS-ZINC00527040

 MMsINC code: MMs01746713
Type: Neutral
Formula: C19H17N3O2
SMILES:   Oc1ccc(cc1)C1N(C(=O)c2[nH]nc(c12)C)c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O2/c1-11-3-7-14(8-4-11)22-18(13-5-9-15(23)10-6-13)16-12(2)20-21-17(16)19(22)24/h3-10,18,23H,1-2H3,(H,20,21)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.1535  SlogP: 3.57744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133777  Sterimol/B1: 2.96631  Sterimol/B2: 4.76998  Sterimol/B3: 5.27265
  Sterimol/B4: 6.35988  Sterimol/L: 14.6126 
 
 Surface and Volume Properties
  Accessible surface: 547.457  Positive charged surface: 320.848  Negative charged surface: 226.609  Volume: 303
  Hydrophobic surface: 393.129  Hydrophilic surface: 154.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.