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CHEMDIV-ZINC00135927

 MMsINC code: MMs00834371
Type: Neutral
Formula: C19H18N2O2
SMILES:   OC(=O)c1ccc(Nc2cc(nc3c2cc(cc3C)C)C)cc1
InChI:   InChI=1/C19H18N2O2/c1-11-8-12(2)18-16(9-11)17(10-13(3)20-18)21-15-6-4-14(5-7-15)19(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.51092  SlogP: 4.60186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032761  Sterimol/B1: 2.2117  Sterimol/B2: 2.64669  Sterimol/B3: 3.28055
  Sterimol/B4: 8.84041  Sterimol/L: 16.1358 
 
 Surface and Volume Properties
  Accessible surface: 564.672  Positive charged surface: 341.264  Negative charged surface: 218.03  Volume: 302.125
  Hydrophobic surface: 446.951  Hydrophilic surface: 117.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00834372
CHEMDIV-ZINC00135927