MMsINC Database Search


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MMsINC code: MMs01969687

Type: Neutral
Formula: C₁₈H₁₇N₃O₅

SMILES:

O1c2c(ccc(OC)c2OC)C(C)=C(CC(=O)Nc2ncccn2)C1=O

InChI:

InChI=1/C18H17N3O5/c1-10-11-5-6-13(24-2)16(25-3)15(11)26-17(23)12(10)9-14(22)21-18-19-7-4-8-20-18/h4-8H,9H2,1-3H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4321 kcal/mol

Physical Properties
Molecular Weight: 355.35 g/mol	logS: -4.5947	SlogP: 2.2151	Reactive groups: 0

Topological Properties
Globularity: 0.0966344	Sterimol/B1: 2.19666	Sterimol/B2: 2.31153	Sterimol/B3: 6.3859
Sterimol/B4: 7.09751	Sterimol/L: 18.4489

Surface and Volume Properties
Accessible surface: 599.886	Positive charged surface: 449.659	Negative charged surface: 150.226	Volume: 318.875
Hydrophobic surface: 465.215	Hydrophilic surface: 134.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.