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MMsINC code: MMs00447158

Type: Neutral
Formula: C₂₀H₂₂ClNO

SMILES:

Clc1ccc(cc1)C(O)(C1C2CCN(C1)CC2)c1ccccc1

InChI:

InChI=1/C20H22ClNO/c21-18-8-6-17(7-9-18)20(23,16-4-2-1-3-5-16)19-14-22-12-10-15(19)11-13-22/h1-9,15,19,23H,10-14H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.581 kcal/mol

Physical Properties
Molecular Weight: 327.855 g/mol	logS: -4.40986	SlogP: 4.2292	Reactive groups: 0

Topological Properties
Globularity: 0.3327	Sterimol/B1: 2.53463	Sterimol/B2: 3.67892	Sterimol/B3: 3.96047
Sterimol/B4: 9.36065	Sterimol/L: 13.3507

Surface and Volume Properties
Accessible surface: 532.265	Positive charged surface: 323.5	Negative charged surface: 208.765	Volume: 317.5
Hydrophobic surface: 518.566	Hydrophilic surface: 13.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00447159
AURORAFEINCHEMIE-ZINC00499787