MMsINC Database Search


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MMsINC code: MMs01641729

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1c(cccc1OC)\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H16N2O3/c1-22-15-9-5-6-12(17(15)23-2)10-11-16-19-14-8-4-3-7-13(14)18(21)20-16/h3-11H,1-2H3,(H,19,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1255 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.56593	SlogP: 3.1906	Reactive groups: 0

Topological Properties
Globularity: 0.0115327	Sterimol/B1: 2.3032	Sterimol/B2: 3.27024	Sterimol/B3: 4.09537
Sterimol/B4: 5.52097	Sterimol/L: 17.3626

Surface and Volume Properties
Accessible surface: 559.541	Positive charged surface: 362.202	Negative charged surface: 197.338	Volume: 293.125
Hydrophobic surface: 463.331	Hydrophilic surface: 96.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.