MMsINC Database Search


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MMsINC code: MMs02799334

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncc(NC(=O)CC)c(c1)C

InChI:

InChI=1/C17H19N3O3/c1-4-16(21)19-14-10-18-15(9-11(14)2)20-17(22)12-5-7-13(23-3)8-6-12/h5-10H,4H2,1-3H3,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7226 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.03006	SlogP: 2.99942	Reactive groups: 0

Topological Properties
Globularity: 0.00900207	Sterimol/B1: 2.48497	Sterimol/B2: 2.52547	Sterimol/B3: 2.98903
Sterimol/B4: 7.22956	Sterimol/L: 20.2151

Surface and Volume Properties
Accessible surface: 583.548	Positive charged surface: 399.184	Negative charged surface: 184.364	Volume: 302.625
Hydrophobic surface: 462.687	Hydrophilic surface: 120.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.