MMsINC Database Search


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MMsINC code: MMs01749922

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(c1ccccc1C)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5814 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.71257	SlogP: 5.10312	Reactive groups: 0

Topological Properties
Globularity: 0.141536	Sterimol/B1: 2.85887	Sterimol/B2: 4.49355	Sterimol/B3: 5.37004
Sterimol/B4: 8.37402	Sterimol/L: 13.8451

Surface and Volume Properties
Accessible surface: 585.112	Positive charged surface: 331.349	Negative charged surface: 246.172	Volume: 317.875
Hydrophobic surface: 521.973	Hydrophilic surface: 63.139

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.