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MMsINC code: MMs01852873

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1c2c([nH]c(C(OC)=O)c2NC(=O)CN2CC(CCC2)C)ccc1

InChI:

InChI=1/C18H22ClN3O3/c1-11-5-4-8-22(9-11)10-14(23)21-16-15-12(19)6-3-7-13(15)20-17(16)18(24)25-2/h3,6-7,11,20H,4-5,8-10H2,1-2H3,(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.075 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -3.99962	SlogP: 3.2783	Reactive groups: 0

Topological Properties
Globularity: 0.0736547	Sterimol/B1: 2.62715	Sterimol/B2: 5.31466	Sterimol/B3: 5.70551
Sterimol/B4: 6.66167	Sterimol/L: 15.967

Surface and Volume Properties
Accessible surface: 610.232	Positive charged surface: 431.744	Negative charged surface: 173.741	Volume: 333.75
Hydrophobic surface: 503.115	Hydrophilic surface: 107.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01852874
IBS-ZINC02404122