MMsINC Database Search


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MMsINC code: MMs02650758

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(C)c1cc(NC(=O)c2c3c(ccc2)cccc3)c2ncccc2c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.641 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.87167	SlogP: 4.6489	Reactive groups: 0

Topological Properties
Globularity: 0.025092	Sterimol/B1: 2.39497	Sterimol/B2: 2.55283	Sterimol/B3: 3.51435
Sterimol/B4: 9.15396	Sterimol/L: 15.7646

Surface and Volume Properties
Accessible surface: 576.69	Positive charged surface: 355.41	Negative charged surface: 204.941	Volume: 314.375
Hydrophobic surface: 527.132	Hydrophilic surface: 49.558

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.