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MMsINC code: MMs01809581

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O\1c2c(ccc(O)c2CN2CCC(CC2)C)C(=O)/C/1=C/c1cccnc1

InChI:

InChI=1/C21H22N2O3/c1-14-6-9-23(10-7-14)13-17-18(24)5-4-16-20(25)19(26-21(16)17)11-15-3-2-8-22-12-15/h2-5,8,11-12,14,24H,6-7,9-10,13H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.071 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.06922	SlogP: 3.9017	Reactive groups: 1

Topological Properties
Globularity: 0.0679835	Sterimol/B1: 2.33904	Sterimol/B2: 2.38397	Sterimol/B3: 4.69091
Sterimol/B4: 8.72912	Sterimol/L: 16.8766

Surface and Volume Properties
Accessible surface: 608.592	Positive charged surface: 445.456	Negative charged surface: 163.136	Volume: 340.375
Hydrophobic surface: 496.984	Hydrophilic surface: 111.608

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

MMs01809582
IBS-ZINC02228929