MMsINC Database Search


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MMsINC code: MMs02799239

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(nc1)NC(=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9886 kcal/mol

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

Topological Properties
Globularity: 0.0125255	Sterimol/B1: 2.40011	Sterimol/B2: 2.88051	Sterimol/B3: 3.20418
Sterimol/B4: 5.19367	Sterimol/L: 21.2541

Surface and Volume Properties
Accessible surface: 593.657	Positive charged surface: 415.613	Negative charged surface: 178.043	Volume: 303.125
Hydrophobic surface: 461.367	Hydrophilic surface: 132.29

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.