MMsINC Database Search


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MMsINC code: MMs03966720

Type: Neutral
Formula: C₂₀H₂₄ClNO₂

SMILES:

Clc1c(cc(OCC(=O)Nc2ccc(cc2)CCCC)cc1C)C

InChI:

InChI=1/C20H24ClNO2/c1-4-5-6-16-7-9-17(10-8-16)22-19(23)13-24-18-11-14(2)20(21)15(3)12-18/h7-12H,4-6,13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.934 kcal/mol

Physical Properties
Molecular Weight: 345.87 g/mol	logS: -6.5065	SlogP: 5.31691	Reactive groups: 0

Topological Properties
Globularity: 0.0232262	Sterimol/B1: 2.39259	Sterimol/B2: 4.48779	Sterimol/B3: 4.80645
Sterimol/B4: 4.85418	Sterimol/L: 22.0193

Surface and Volume Properties
Accessible surface: 659.473	Positive charged surface: 408.436	Negative charged surface: 251.037	Volume: 344.625
Hydrophobic surface: 582.617	Hydrophilic surface: 76.856

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.