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MMsINC code: MMs01833406

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O\1c2c(ccc(O)c2CN2CCCCC2)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C20H20N2O3/c23-17-7-6-15-19(24)18(11-14-5-4-8-21-12-14)25-20(15)16(17)13-22-9-2-1-3-10-22/h4-8,11-12,23H,1-3,9-10,13H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.771 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.554	SlogP: 3.6557	Reactive groups: 1

Topological Properties
Globularity: 0.060289	Sterimol/B1: 3.47888	Sterimol/B2: 3.74843	Sterimol/B3: 4.75184
Sterimol/B4: 5.74561	Sterimol/L: 16.9543

Surface and Volume Properties
Accessible surface: 577.675	Positive charged surface: 422.425	Negative charged surface: 155.251	Volume: 323.125
Hydrophobic surface: 499.481	Hydrophilic surface: 78.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01833407
IBS-ZINC02327390