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MMsINC code: MMs01186073

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

o1cccc1Cn1c2c(nc1CNC(=O)C(C)C)cc(cc2)C(O)=O

InChI:

InChI=1/C18H19N3O4/c1-11(2)17(22)19-9-16-20-14-8-12(18(23)24)5-6-15(14)21(16)10-13-4-3-7-25-13/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7435 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.57631	SlogP: 3.1808	Reactive groups: 0

Topological Properties
Globularity: 0.109261	Sterimol/B1: 3.84886	Sterimol/B2: 3.88476	Sterimol/B3: 3.94673
Sterimol/B4: 6.61322	Sterimol/L: 16.8595

Surface and Volume Properties
Accessible surface: 580.327	Positive charged surface: 337.656	Negative charged surface: 242.671	Volume: 320.25
Hydrophobic surface: 372.607	Hydrophilic surface: 207.72

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01186074
COMGENEX-ZINC06690623