MMsINC Database Search


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MMsINC code: MMs01378407

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cc(N(C)C)ccc1

InChI:

InChI=1/C17H19N3O2/c1-12(21)18-14-7-9-15(10-8-14)19-17(22)13-5-4-6-16(11-13)20(2)3/h4-11H,1-3H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.002 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.49173	SlogP: 2.9633	Reactive groups: 0

Topological Properties
Globularity: 0.0154845	Sterimol/B1: 2.79273	Sterimol/B2: 3.20291	Sterimol/B3: 3.41251
Sterimol/B4: 5.90214	Sterimol/L: 18.689

Surface and Volume Properties
Accessible surface: 560.586	Positive charged surface: 378.26	Negative charged surface: 182.326	Volume: 295.75
Hydrophobic surface: 470.366	Hydrophilic surface: 90.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.