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MMsINC code: MMs02290706

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O1c2c(-c3nc(ncc3C1c1ccccc1)N(CC(O)=O)C)cccc2

InChI:

InChI=1/C20H17N3O3/c1-23(12-17(24)25)20-21-11-15-18(22-20)14-9-5-6-10-16(14)26-19(15)13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2895 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.14859	SlogP: 3.2417	Reactive groups: 0

Topological Properties
Globularity: 0.127224	Sterimol/B1: 2.56906	Sterimol/B2: 4.64773	Sterimol/B3: 5.09046
Sterimol/B4: 7.41493	Sterimol/L: 14.2845

Surface and Volume Properties
Accessible surface: 581.482	Positive charged surface: 375.05	Negative charged surface: 203.672	Volume: 323.75
Hydrophobic surface: 449.081	Hydrophilic surface: 132.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02290707
NCID-ZINC01651214