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MMsINC code: MMs01931576

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O=C1N(CCC)C(=O)NC(=O)C1C1NCCc2c1cccc2

InChI:

InChI=1/C16H19N3O3/c1-2-9-19-15(21)12(14(20)18-16(19)22)13-11-6-4-3-5-10(11)7-8-17-13/h3-6,12-13,17H,2,7-9H2,1H3,(H,18,20,22)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.178 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.42597	SlogP: 1.07347	Reactive groups: 0

Topological Properties
Globularity: 0.289333	Sterimol/B1: 2.13763	Sterimol/B2: 4.4857	Sterimol/B3: 5.07484
Sterimol/B4: 8.24631	Sterimol/L: 12.3889

Surface and Volume Properties
Accessible surface: 500.706	Positive charged surface: 328.784	Negative charged surface: 171.923	Volume: 280.125
Hydrophobic surface: 349.941	Hydrophilic surface: 150.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.