MMsINC Database Search


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MMsINC code: MMs02798689

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1ncc(NC(=O)CCC)cc1

InChI:

InChI=1/C17H19N3O3/c1-3-6-16(21)19-12-9-10-15(18-11-12)20-17(22)13-7-4-5-8-14(13)23-2/h4-5,7-11H,3,6H2,1-2H3,(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)=92.3662 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.38481	SlogP: 3.0811	Reactive groups: 0

Topological Properties
Globularity: 0.0141052	Sterimol/B1: 2.52478	Sterimol/B2: 3.37031	Sterimol/B3: 4.95892
Sterimol/B4: 5.02994	Sterimol/L: 19.633

Surface and Volume Properties
Accessible surface: 595.869	Positive charged surface: 426.44	Negative charged surface: 169.429	Volume: 302.375
Hydrophobic surface: 476.157	Hydrophilic surface: 119.712

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.