MMsINC Database Search


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MMsINC code: MMs01152467

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCCC)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H23ClN2O2/c1-4-13-24-22(26)18-14-21(16-9-11-17(27-3)12-10-16)25(15(18)2)20-8-6-5-7-19(20)23/h5-12,14H,4,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.354 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.71432	SlogP: 5.25452	Reactive groups: 0

Topological Properties
Globularity: 0.0455095	Sterimol/B1: 3.53733	Sterimol/B2: 4.82889	Sterimol/B3: 5.60453
Sterimol/B4: 7.04453	Sterimol/L: 16.3592

Surface and Volume Properties
Accessible surface: 657.027	Positive charged surface: 409.304	Negative charged surface: 247.723	Volume: 372.375
Hydrophobic surface: 582.518	Hydrophilic surface: 74.509

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.