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MMsINC code: MMs01673700

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1cccc1C(=O)NCCC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O3/c22-17(8-10-20-18(23)16-6-3-11-24-16)19-9-7-13-12-21-15-5-2-1-4-14(13)15/h1-6,11-12,21H,7-10H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0338 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.45634	SlogP: 2.23967	Reactive groups: 0

Topological Properties
Globularity: 0.0312957	Sterimol/B1: 2.49688	Sterimol/B2: 3.02024	Sterimol/B3: 4.2594
Sterimol/B4: 6.85217	Sterimol/L: 21.1976

Surface and Volume Properties
Accessible surface: 620.878	Positive charged surface: 373.465	Negative charged surface: 242.693	Volume: 313
Hydrophobic surface: 465.924	Hydrophilic surface: 154.954

Pharmacophoric Properties
Hydrogen bond donors: 3	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.