MMsINC Database Search


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MMsINC code: MMs02669635

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(C(=O)c1cnn(c1C)-c1ccccc1)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.637 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.84412	SlogP: 4.55312	Reactive groups: 0

Topological Properties
Globularity: 0.0677026	Sterimol/B1: 1.969	Sterimol/B2: 4.20873	Sterimol/B3: 5.55857
Sterimol/B4: 6.00264	Sterimol/L: 17.4586

Surface and Volume Properties
Accessible surface: 580.453	Positive charged surface: 314.178	Negative charged surface: 258.307	Volume: 321.875
Hydrophobic surface: 537.535	Hydrophilic surface: 42.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.