MMsINC Database Search


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MMsINC code: MMs03435385

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C21H16N2O3/c24-20-17-12-6-7-13-18(17)22-19(23(20)14-8-2-1-3-9-14)15-10-4-5-11-16(15)21(25)26/h1-13,19,22H,(H,25,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.096 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -4.81221	SlogP: 4.2514	Reactive groups: 0

Topological Properties
Globularity: 0.346853	Sterimol/B1: 3.79442	Sterimol/B2: 4.02487	Sterimol/B3: 5.08521
Sterimol/B4: 7.49613	Sterimol/L: 14.1978

Surface and Volume Properties
Accessible surface: 556.483	Positive charged surface: 311.367	Negative charged surface: 245.116	Volume: 322.75
Hydrophobic surface: 438.595	Hydrophilic surface: 117.888

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03435386
PUBCHEM-ZINC05899789