MMsINC Database Search


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MMsINC code: MMs02328943

Type: Neutral
Formula: C₂₀H₂₄ClNO

SMILES:

Clc1cc(ccc1)C(O)(Cc1ccccc1)CCN1CCCC1

InChI:

InChI=1/C20H24ClNO/c21-19-10-6-9-18(15-19)20(23,11-14-22-12-4-5-13-22)16-17-7-2-1-3-8-17/h1-3,6-10,15,23H,4-5,11-14,16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.989 kcal/mol

Physical Properties
Molecular Weight: 329.871 g/mol	logS: -4.3716	SlogP: 4.56767	Reactive groups: 0

Topological Properties
Globularity: 0.0824331	Sterimol/B1: 3.21637	Sterimol/B2: 3.53017	Sterimol/B3: 3.95545
Sterimol/B4: 7.33796	Sterimol/L: 15.6293

Surface and Volume Properties
Accessible surface: 574.358	Positive charged surface: 360.798	Negative charged surface: 213.56	Volume: 333.625
Hydrophobic surface: 548.031	Hydrophilic surface: 26.327

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

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

MMs02328944
NCID-ZINC01698648