MMsINC Database Search


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MMsINC code: MMs00732403

Type: Neutral
Formula: C₂₂H₁₇N₃O₅

SMILES:

O1c2c(-c3nc(nc(NC(=O)CC)c3C1=O)-c1ccc(cc1)C(OC)=O)cccc2

InChI:

InChI=1/C22H17N3O5/c1-3-16(26)23-20-17-18(14-6-4-5-7-15(14)30-22(17)28)24-19(25-20)12-8-10-13(11-9-12)21(27)29-2/h4-11H,3H2,1-2H3,(H,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4484 kcal/mol

Physical Properties
Molecular Weight: 403.394 g/mol	logS: -7.35309	SlogP: 3.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0080051	Sterimol/B1: 2.37365	Sterimol/B2: 2.44775	Sterimol/B3: 2.44976
Sterimol/B4: 13.3085	Sterimol/L: 17.2777

Surface and Volume Properties
Accessible surface: 656.777	Positive charged surface: 403.211	Negative charged surface: 243.618	Volume: 362.75
Hydrophobic surface: 481.54	Hydrophilic surface: 175.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.