MMsINC Database Search


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MMsINC code: MMs00639560

Type: Neutral
Formula: C₂₁H₁₅N₃O₆

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1nc(NC(=O)c2cc3OCOc3cc2)ccc1

InChI:

InChI=1/C21H15N3O6/c25-20(12-4-6-14-16(8-12)29-10-27-14)23-18-2-1-3-19(22-18)24-21(26)13-5-7-15-17(9-13)30-11-28-15/h1-9H,10-11H2,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.02 kcal/mol

Physical Properties
Molecular Weight: 405.366 g/mol	logS: -4.59944	SlogP: 3.0436	Reactive groups: 0

Topological Properties
Globularity: 0.00633411	Sterimol/B1: 2.56555	Sterimol/B2: 2.72201	Sterimol/B3: 2.86955
Sterimol/B4: 10.8696	Sterimol/L: 17.4254

Surface and Volume Properties
Accessible surface: 645.627	Positive charged surface: 404.7	Negative charged surface: 240.927	Volume: 349.25
Hydrophobic surface: 453.2	Hydrophilic surface: 192.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.