MMsINC Database Search


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MMsINC code: MMs00505543

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(C)c1cc(NC(=O)Nc2[nH]c(C)c(C(OCC)=O)c2C)ccc1

InChI:

InChI=1/C17H21N3O4/c1-5-24-16(21)14-10(2)15(18-11(14)3)20-17(22)19-12-7-6-8-13(9-12)23-4/h6-9,18H,5H2,1-4H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0566 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.23971	SlogP: 3.46084	Reactive groups: 0

Topological Properties
Globularity: 0.036964	Sterimol/B1: 2.27985	Sterimol/B2: 4.20339	Sterimol/B3: 5.51826
Sterimol/B4: 5.63625	Sterimol/L: 18.715

Surface and Volume Properties
Accessible surface: 630.771	Positive charged surface: 419.726	Negative charged surface: 211.045	Volume: 319.75
Hydrophobic surface: 496.232	Hydrophilic surface: 134.539

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.