MMsINC Database Search


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MMsINC code: MMs00544334

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1)CC

InChI:

InChI=1/C19H16N2O4/c1-2-25-19(24)12-7-9-13(10-8-12)21-18(23)17(22)15-11-20-16-6-4-3-5-14(15)16/h3-11,20H,2H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8913 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.68506	SlogP: 3.166	Reactive groups: 0

Topological Properties
Globularity: 0.0106455	Sterimol/B1: 2.52114	Sterimol/B2: 3.49903	Sterimol/B3: 3.51493
Sterimol/B4: 4.67243	Sterimol/L: 21.4431

Surface and Volume Properties
Accessible surface: 604.922	Positive charged surface: 349.084	Negative charged surface: 250.191	Volume: 312.75
Hydrophobic surface: 427.996	Hydrophilic surface: 176.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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.