MMsINC Database Search


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MMsINC code: MMs00891624

Type: Neutral
Formula: C₂₂H₂₈ClNO₂

SMILES:

Clc1ccc(cc1)C(O)(C(CN1CCOCC1)c1ccccc1)CCC

InChI:

InChI=1/C22H28ClNO2/c1-2-12-22(25,19-8-10-20(23)11-9-19)21(18-6-4-3-5-7-18)17-24-13-15-26-16-14-24/h3-11,21,25H,2,12-17H2,1H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.726 kcal/mol

Physical Properties
Molecular Weight: 373.924 g/mol	logS: -4.82769	SlogP: 4.7552	Reactive groups: 0

Topological Properties
Globularity: 0.207178	Sterimol/B1: 2.31833	Sterimol/B2: 2.55374	Sterimol/B3: 5.24808
Sterimol/B4: 10.6324	Sterimol/L: 13.8635

Surface and Volume Properties
Accessible surface: 599.1	Positive charged surface: 402.171	Negative charged surface: 196.928	Volume: 371
Hydrophobic surface: 548.031	Hydrophilic surface: 51.069

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

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

MMs00891625
CHEMDIV-ZINC02922723