MMsINC Database Search


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MMsINC code: MMs02957444

Type: Neutral
Formula: C₂₂H₁₅NO₃

SMILES:

O=C/1c2c(-c3c(cccc3)\C\1=N/OC(=O)c1ccccc1C)cccc2

InChI:

InChI=1/C22H15NO3/c1-14-8-2-3-9-15(14)22(25)26-23-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21(20)24/h2-13H,1H3/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.855 kcal/mol

Physical Properties
Molecular Weight: 341.366 g/mol	logS: -7.33507	SlogP: 4.41942	Reactive groups: 0

Topological Properties
Globularity: 0.0247774	Sterimol/B1: 2.33145	Sterimol/B2: 2.8007	Sterimol/B3: 3.611
Sterimol/B4: 8.27382	Sterimol/L: 16.5563

Surface and Volume Properties
Accessible surface: 574.913	Positive charged surface: 283.469	Negative charged surface: 279.797	Volume: 321.625
Hydrophobic surface: 487.109	Hydrophilic surface: 87.804

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.