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MMsINC code: MMs01925760

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1c2c(nc(nc2NCCCC(O)=O)-c2ccccc2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2096 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -6.42146	SlogP: 4.3197	Reactive groups: 0

Topological Properties
Globularity: 0.00777491	Sterimol/B1: 2.37399	Sterimol/B2: 2.37687	Sterimol/B3: 2.56431
Sterimol/B4: 12.0907	Sterimol/L: 17.5752

Surface and Volume Properties
Accessible surface: 619.724	Positive charged surface: 366.762	Negative charged surface: 242.414	Volume: 329.375
Hydrophobic surface: 458.727	Hydrophilic surface: 160.997

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

MMs01925761
IBS-ZINC05158479