MMsINC Database Search


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MMsINC code: MMs03012079

Type: Neutral
Formula: C₂₄H₂₀ClNO₂

SMILES:

Clc1ccc(OCC(=O)c2c3c(n(CC)c2-c2ccccc2)cccc3)cc1

InChI:

InChI=1/C24H20ClNO2/c1-2-26-21-11-7-6-10-20(21)23(24(26)17-8-4-3-5-9-17)22(27)16-28-19-14-12-18(25)13-15-19/h3-15H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.23 kcal/mol

Physical Properties
Molecular Weight: 389.882 g/mol	logS: -7.1751	SlogP: 6.5097	Reactive groups: 0

Topological Properties
Globularity: 0.0351327	Sterimol/B1: 2.01409	Sterimol/B2: 4.42712	Sterimol/B3: 5.83049
Sterimol/B4: 7.65652	Sterimol/L: 17.8414

Surface and Volume Properties
Accessible surface: 644.142	Positive charged surface: 321.727	Negative charged surface: 317.763	Volume: 371.625
Hydrophobic surface: 593.043	Hydrophilic surface: 51.099

Pharmacophoric Properties
Hydrogen bond donors: 0	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.