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MMsINC code: MMs01865340

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O\1c2c(ccc(O)c2CN(CCCC)C)C(=O)/C/1=C/c1ccncc1

InChI:

InChI=1/C20H22N2O3/c1-3-4-11-22(2)13-16-17(23)6-5-15-19(24)18(25-20(15)16)12-14-7-9-21-10-8-14/h5-10,12,23H,3-4,11,13H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2433 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.84405	SlogP: 3.9017	Reactive groups: 1

Topological Properties
Globularity: 0.0395242	Sterimol/B1: 2.26705	Sterimol/B2: 3.04908	Sterimol/B3: 4.12801
Sterimol/B4: 8.07186	Sterimol/L: 18.327

Surface and Volume Properties
Accessible surface: 617.618	Positive charged surface: 453.712	Negative charged surface: 163.906	Volume: 333.875
Hydrophobic surface: 502.935	Hydrophilic surface: 114.683

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

MMs01865341
IBS-ZINC02440722