MMsINC Database Search


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MMsINC code: MMs00067455

Type: Neutral
Formula: C₂₀H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)-c1oc3c(n1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4175 kcal/mol

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

Topological Properties
Globularity: 2.13555e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10608	Sterimol/B3: 3.24999
Sterimol/B4: 4.66267	Sterimol/L: 19.4978

Surface and Volume Properties
Accessible surface: 569.172	Positive charged surface: 306.855	Negative charged surface: 262.318	Volume: 295.375
Hydrophobic surface: 490.345	Hydrophilic surface: 78.827

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.