MMsINC Database Search


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MMsINC code: MMs00519459

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O1C(C(O)(N(Cc2cccnc2)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-20-23(15-16-8-7-13-22-14-16)21(25,18-11-5-2-6-12-18)19(26-20)17-9-3-1-4-10-17/h1-14,19,25H,15H2/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8211 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -3.78176	SlogP: 4.2938	Reactive groups: 0

Topological Properties
Globularity: 0.263186	Sterimol/B1: 2.44684	Sterimol/B2: 4.07473	Sterimol/B3: 5.16343
Sterimol/B4: 9.87408	Sterimol/L: 13.7499

Surface and Volume Properties
Accessible surface: 563.975	Positive charged surface: 333.159	Negative charged surface: 230.816	Volume: 331.375
Hydrophobic surface: 484.211	Hydrophilic surface: 79.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.