MMsINC Database Search


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MMsINC code: MMs01556292

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)C(C(=O)Nc1cc(ccc1)C#N)C

InChI:

InChI=1/C21H16N2O3/c1-14(20(24)23-17-9-4-6-15(12-17)13-22)26-21(25)19-11-5-8-16-7-2-3-10-18(16)19/h2-12,14H,1H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.94 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.31906	SlogP: 3.89548	Reactive groups: 0

Topological Properties
Globularity: 0.0457219	Sterimol/B1: 2.05684	Sterimol/B2: 3.03295	Sterimol/B3: 5.55506
Sterimol/B4: 7.01111	Sterimol/L: 18.2875

Surface and Volume Properties
Accessible surface: 610.324	Positive charged surface: 325.797	Negative charged surface: 274.563	Volume: 328.375
Hydrophobic surface: 454.269	Hydrophilic surface: 156.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.