MMsINC Database Search


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MMsINC code: MMs01952715

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C\1/CCN2C/1=NC(=O)c1c2cccc1

InChI:

InChI=1/C19H16N2O2/c1-23-15-8-6-13(7-9-15)12-14-10-11-21-17-5-3-2-4-16(17)19(22)20-18(14)21/h2-9,12H,10-11H2,1H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8674 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.44991	SlogP: 3.5412	Reactive groups: 0

Topological Properties
Globularity: 0.0188745	Sterimol/B1: 2.54505	Sterimol/B2: 3.29499	Sterimol/B3: 3.68813
Sterimol/B4: 5.15621	Sterimol/L: 18.6318

Surface and Volume Properties
Accessible surface: 539.453	Positive charged surface: 342.394	Negative charged surface: 197.059	Volume: 293.5
Hydrophobic surface: 452.39	Hydrophilic surface: 87.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.