MMsINC Database Search


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MMsINC code: MMs00280924

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)=149.847 kcal/mol

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

Topological Properties
Globularity: 0.014171	Sterimol/B1: 2.54967	Sterimol/B2: 3.68542	Sterimol/B3: 4.09877
Sterimol/B4: 8.01561	Sterimol/L: 15.6842

Surface and Volume Properties
Accessible surface: 579.622	Positive charged surface: 301.311	Negative charged surface: 268.325	Volume: 323.125
Hydrophobic surface: 509.584	Hydrophilic surface: 70.038

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.