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MMsINC code: MMs00338665

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

OC(=O)c1ccccc1\C(=N/O)\c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C21H15NO3/c23-21(24)19-8-4-3-7-18(19)20(22-25)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12,25H,11H2,(H,23,24)/b22-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.114 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -6.13957	SlogP: 4.18257	Reactive groups: 0

Topological Properties
Globularity: 0.119266	Sterimol/B1: 3.48452	Sterimol/B2: 4.03563	Sterimol/B3: 5.03879
Sterimol/B4: 6.21371	Sterimol/L: 16.3406

Surface and Volume Properties
Accessible surface: 567.018	Positive charged surface: 325.934	Negative charged surface: 229.334	Volume: 312.5
Hydrophobic surface: 433.013	Hydrophilic surface: 134.005

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00338666
ASINEX-ZINC04456776