MMsINC Database Search


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MMsINC code: MMs00447145

Type: Neutral
Formula: C₂₀H₂₂ClNO

SMILES:

Clc1ccccc1C(O)(C1C2CCN(C1)CC2)c1ccccc1

InChI:

InChI=1/C20H22ClNO/c21-19-9-5-4-8-17(19)20(23,16-6-2-1-3-7-16)18-14-22-12-10-15(18)11-13-22/h1-9,15,18,23H,10-14H2/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=374.036 kcal/mol

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

Topological Properties
Globularity: 0.28531	Sterimol/B1: 2.41956	Sterimol/B2: 3.26802	Sterimol/B3: 5.11097
Sterimol/B4: 8.30708	Sterimol/L: 12.1005

Surface and Volume Properties
Accessible surface: 491.538	Positive charged surface: 325.202	Negative charged surface: 166.336	Volume: 305.5
Hydrophobic surface: 459.149	Hydrophilic surface: 32.389

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

MMs00447146
AURORAFEINCHEMIE-ZINC00499320