MMsINC Database Search


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MMsINC code: MMs01407281

Type: Neutral
Formula: C₁₈H₁₇N₃O₆

SMILES:

O(C)c1cc(C(=O)c2cc3c(nc2)N(CCOC)C(=O)NC3=O)c(O)cc1

InChI:

InChI=1/C18H17N3O6/c1-26-6-5-21-16-13(17(24)20-18(21)25)7-10(9-19-16)15(23)12-8-11(27-2)3-4-14(12)22/h3-4,7-9,22H,5-6H2,1-2H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4225 kcal/mol

Physical Properties
Molecular Weight: 371.349 g/mol	logS: -2.78891	SlogP: 1.343	Reactive groups: 0

Topological Properties
Globularity: 0.0867191	Sterimol/B1: 2.61943	Sterimol/B2: 4.21026	Sterimol/B3: 5.33896
Sterimol/B4: 5.43961	Sterimol/L: 17.9233

Surface and Volume Properties
Accessible surface: 607.908	Positive charged surface: 447.312	Negative charged surface: 160.596	Volume: 327.625
Hydrophobic surface: 405.202	Hydrophilic surface: 202.706

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: 1

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Ions/Tautomers related molecules: no related molecules available.