MMsINC Database Search


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MMsINC code: MMs00913782

Type: Neutral
Formula: C₂₂H₂₂ClNO₂

SMILES:

Clc1ccc(OCCCn2cc(c3c2cccc3)C(=O)C2CC2)cc1C

InChI:

InChI=1/C22H22ClNO2/c1-15-13-17(9-10-20(15)23)26-12-4-11-24-14-19(22(25)16-7-8-16)18-5-2-3-6-21(18)24/h2-3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7945 kcal/mol

Physical Properties
Molecular Weight: 367.876 g/mol	logS: -5.12381	SlogP: 5.93132	Reactive groups: 0

Topological Properties
Globularity: 0.0606553	Sterimol/B1: 2.38665	Sterimol/B2: 4.87544	Sterimol/B3: 5.9271
Sterimol/B4: 7.24389	Sterimol/L: 19.3404

Surface and Volume Properties
Accessible surface: 667.096	Positive charged surface: 368.105	Negative charged surface: 293.581	Volume: 362.375
Hydrophobic surface: 582.595	Hydrophilic surface: 84.501

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.