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MMsINC code: MMs00741379

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C(=O)NCc1ccncc1

InChI:

InChI=1/C17H19N3O2/c1-12(2)14-3-5-15(6-4-14)20-17(22)16(21)19-11-13-7-9-18-10-8-13/h3-10,12H,11H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0792 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.77366	SlogP: 2.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0467043	Sterimol/B1: 2.42881	Sterimol/B2: 2.67674	Sterimol/B3: 4.7683
Sterimol/B4: 6.07429	Sterimol/L: 17.8008

Surface and Volume Properties
Accessible surface: 578.857	Positive charged surface: 392.941	Negative charged surface: 185.917	Volume: 297.5
Hydrophobic surface: 419.018	Hydrophilic surface: 159.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.