MMsINC Database Search


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MMsINC code: MMs01748470

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(c1cc(ccc1)C)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C21H16N2O2/c1-14-7-6-8-15(13-14)25-21-16-9-2-4-11-18(16)22-20(23-21)17-10-3-5-12-19(17)24/h2-13,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0376 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -7.02602	SlogP: 5.10312	Reactive groups: 0

Topological Properties
Globularity: 0.107764	Sterimol/B1: 3.8687	Sterimol/B2: 4.17983	Sterimol/B3: 4.46081
Sterimol/B4: 8.57825	Sterimol/L: 14.4823

Surface and Volume Properties
Accessible surface: 587.352	Positive charged surface: 330.282	Negative charged surface: 249.543	Volume: 317.25
Hydrophobic surface: 526.185	Hydrophilic surface: 61.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.