MMsINC Database Search


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MMsINC code: MMs02726157

Type: Neutral
Formula: C₂₂H₂₉ClN₂O₄

SMILES:

Clc1cc(cc(OCC)c1OCC(=O)NC(C)(C)C)CNc1ccc(OC)cc1

InChI:

InChI=1/C22H29ClN2O4/c1-6-28-19-12-15(13-24-16-7-9-17(27-5)10-8-16)11-18(23)21(19)29-14-20(26)25-22(2,3)4/h7-12,24H,6,13-14H2,1-5H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.023 kcal/mol

Physical Properties
Molecular Weight: 420.937 g/mol	logS: -5.31608	SlogP: 4.9193	Reactive groups: 0

Topological Properties
Globularity: 0.0348248	Sterimol/B1: 2.39008	Sterimol/B2: 3.4932	Sterimol/B3: 4.17801
Sterimol/B4: 9.51517	Sterimol/L: 23.2009

Surface and Volume Properties
Accessible surface: 760.984	Positive charged surface: 507.244	Negative charged surface: 253.74	Volume: 410
Hydrophobic surface: 612.264	Hydrophilic surface: 148.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.