MMsINC Database Search


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MMsINC code: MMs01235376

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

O(c1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C19H14N2O/c1-2-8-15(9-3-1)22-16-10-6-7-14(13-16)19-20-17-11-4-5-12-18(17)21-19/h1-13H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4929 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -6.27295	SlogP: 5.0222	Reactive groups: 0

Topological Properties
Globularity: 0.0578466	Sterimol/B1: 2.75165	Sterimol/B2: 3.00946	Sterimol/B3: 4.76818
Sterimol/B4: 7.34543	Sterimol/L: 16.4948

Surface and Volume Properties
Accessible surface: 535.758	Positive charged surface: 295.012	Negative charged surface: 240.746	Volume: 282.375
Hydrophobic surface: 502.211	Hydrophilic surface: 33.547

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.