MMsINC Database Search


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MMsINC code: MMs00845553

Type: Neutral
Formula: C₂₀H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1-c1oc3c(n1)cccc3)cccc2

InChI:

InChI=1/C20H12N2O2/c1-2-8-14(20-22-16-10-4-6-12-18(16)24-20)13(7-1)19-21-15-9-3-5-11-17(15)23-19/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8768 kcal/mol

Physical Properties
Molecular Weight: 312.328 g/mol	logS: -8.01622	SlogP: 5.303	Reactive groups: 0

Topological Properties
Globularity: 0.0534082	Sterimol/B1: 2.47799	Sterimol/B2: 3.46724	Sterimol/B3: 3.47424
Sterimol/B4: 10.8529	Sterimol/L: 13.7025

Surface and Volume Properties
Accessible surface: 534.132	Positive charged surface: 297.322	Negative charged surface: 236.81	Volume: 291.875
Hydrophobic surface: 469.926	Hydrophilic surface: 64.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.