MMsINC Database Search


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MMsINC code: MMs02321116

Type: Neutral
Formula: C₂₀H₂₂ClNO

SMILES:

Clc1ccc(cc1)C1(O)CCN(CC1)C1CC1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2533 kcal/mol

Physical Properties
Molecular Weight: 327.855 g/mol	logS: -4.395	SlogP: 4.491	Reactive groups: 0

Topological Properties
Globularity: 0.0967747	Sterimol/B1: 2.55456	Sterimol/B2: 3.40951	Sterimol/B3: 3.54626
Sterimol/B4: 7.62112	Sterimol/L: 15.1586

Surface and Volume Properties
Accessible surface: 557.22	Positive charged surface: 319.599	Negative charged surface: 237.621	Volume: 325
Hydrophobic surface: 513.85	Hydrophilic surface: 43.37

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

MMs02321117
NCID-ZINC01688523