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MMsINC code: MMs00945257

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1ccccc1NC(=O)CN1CCN(CC1)CC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H26ClN3O3/c1-2-29-18-9-7-17(8-10-18)21(27)15-25-11-13-26(14-12-25)16-22(28)24-20-6-4-3-5-19(20)23/h3-10H,2,11-16H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.508 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -4.74272	SlogP: 3.1777	Reactive groups: 0

Topological Properties
Globularity: 0.0362951	Sterimol/B1: 2.85608	Sterimol/B2: 3.80215	Sterimol/B3: 4.86278
Sterimol/B4: 6.21594	Sterimol/L: 23.0513

Surface and Volume Properties
Accessible surface: 721.862	Positive charged surface: 466.169	Negative charged surface: 255.693	Volume: 394.75
Hydrophobic surface: 633.843	Hydrophilic surface: 88.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00945258
CHEMDIV-ZINC04730903