MMsINC Database Search


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MMsINC code: MMs02946026

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C(=O)NCc1ncccc1

InChI:

InChI=1/C17H19N3O2/c1-12(2)13-6-8-14(9-7-13)20-17(22)16(21)19-11-15-5-3-4-10-18-15/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)=80.4711 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.92658	SlogP: 2.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0404291	Sterimol/B1: 2.42482	Sterimol/B2: 2.46719	Sterimol/B3: 4.53019
Sterimol/B4: 6.13784	Sterimol/L: 18.1632

Surface and Volume Properties
Accessible surface: 580.228	Positive charged surface: 373.688	Negative charged surface: 206.54	Volume: 296.5
Hydrophobic surface: 426.447	Hydrophilic surface: 153.781

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.