MMsINC Database Search


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MMsINC code: MMs00833668

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)c2ccc(cc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.427 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.78919	SlogP: 4.43932	Reactive groups: 0

Topological Properties
Globularity: 0.0926878	Sterimol/B1: 2.56279	Sterimol/B2: 3.0909	Sterimol/B3: 4.49753
Sterimol/B4: 8.05687	Sterimol/L: 14.9012

Surface and Volume Properties
Accessible surface: 560.949	Positive charged surface: 325.172	Negative charged surface: 235.777	Volume: 317.375
Hydrophobic surface: 469.783	Hydrophilic surface: 91.166

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.