MMsINC Database Search


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MMsINC code: MMs01465633

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C18H19N3O5/c1-9-15(11(3)22)10(2)20-16(9)18(25)26-8-14(23)21-13-6-4-12(5-7-13)17(19)24/h4-7,20H,8H2,1-3H3,(H2,19,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8879 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.39743	SlogP: 1.72854	Reactive groups: 0

Topological Properties
Globularity: 0.0182532	Sterimol/B1: 2.17522	Sterimol/B2: 2.60247	Sterimol/B3: 3.78654
Sterimol/B4: 7.18943	Sterimol/L: 19.9777

Surface and Volume Properties
Accessible surface: 633.738	Positive charged surface: 381.334	Negative charged surface: 252.404	Volume: 328.375
Hydrophobic surface: 385.453	Hydrophilic surface: 248.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.