MMsINC Database Search


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MMsINC code: MMs00095811

Type: Neutral
Formula: C₂₀H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(ccc1)-c1oc3c(n1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8021 kcal/mol

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

Topological Properties
Globularity: 2.85674e-07	Sterimol/B1: 2.09889	Sterimol/B2: 2.10268	Sterimol/B3: 3.66003
Sterimol/B4: 6.98482	Sterimol/L: 18.5334

Surface and Volume Properties
Accessible surface: 566.759	Positive charged surface: 307.896	Negative charged surface: 258.863	Volume: 294.75
Hydrophobic surface: 488.965	Hydrophilic surface: 77.794

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.