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MMsINC code: MMs01875623

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\C1=Nc2c(cccc2)C(=O)N1CCCO

InChI:

InChI=1/C20H17N3O3/c24-11-5-10-23-18(21-17-9-4-2-7-14(17)20(23)26)12-15-13-6-1-3-8-16(13)22-19(15)25/h1-4,6-9,12,24H,5,10-11H2,(H,22,25)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4793 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.71893	SlogP: 2.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0435368	Sterimol/B1: 2.77001	Sterimol/B2: 3.46997	Sterimol/B3: 3.51514
Sterimol/B4: 9.79195	Sterimol/L: 15.9412

Surface and Volume Properties
Accessible surface: 573.934	Positive charged surface: 359.946	Negative charged surface: 213.987	Volume: 324.125
Hydrophobic surface: 427.16	Hydrophilic surface: 146.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.