MMsINC Database Search


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MMsINC code: MMs02017111

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

O1c2c(-c3nc(NC(=O)c4ccc(OC)cc4)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C21H16N2O4/c1-12-11-17(23-20(24)13-7-9-14(26-2)10-8-13)22-19-15-5-3-4-6-16(15)27-21(25)18(12)19/h3-11H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.127 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -6.20777	SlogP: 3.85052	Reactive groups: 0

Topological Properties
Globularity: 0.00512314	Sterimol/B1: 2.15429	Sterimol/B2: 2.32281	Sterimol/B3: 2.49553
Sterimol/B4: 9.79675	Sterimol/L: 18.6097

Surface and Volume Properties
Accessible surface: 592.998	Positive charged surface: 354.935	Negative charged surface: 233.392	Volume: 331
Hydrophobic surface: 480.252	Hydrophilic surface: 112.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.