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MMsINC code: MMs02598945

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O1CCN(CC1)c1ccc(Nc2c3c(ncc2C(O)=O)cccc3)cc1

InChI:

InChI=1/C20H19N3O3/c24-20(25)17-13-21-18-4-2-1-3-16(18)19(17)22-14-5-7-15(8-6-14)23-9-11-26-12-10-23/h1-8,13H,9-12H2,(H,21,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.143 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -3.78203	SlogP: 3.5132	Reactive groups: 0

Topological Properties
Globularity: 0.126457	Sterimol/B1: 2.45143	Sterimol/B2: 3.75617	Sterimol/B3: 4.98582
Sterimol/B4: 8.9965	Sterimol/L: 15.474

Surface and Volume Properties
Accessible surface: 583.824	Positive charged surface: 406.776	Negative charged surface: 174.089	Volume: 325.75
Hydrophobic surface: 440.837	Hydrophilic surface: 142.987

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

MMs02598946
OTAVA-ZINC05510864