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MMsINC code: MMs01255135

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(OCCCC(=O)NCCc2c3c([nH]c2)cccc3)cc1C

InChI:

InChI=1/C21H23ClN2O2/c1-15-13-17(8-9-19(15)22)26-12-4-7-21(25)23-11-10-16-14-24-20-6-3-2-5-18(16)20/h2-3,5-6,8-9,13-14,24H,4,7,10-12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9351 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.70555	SlogP: 4.64759	Reactive groups: 0

Topological Properties
Globularity: 0.0313345	Sterimol/B1: 2.32548	Sterimol/B2: 3.07683	Sterimol/B3: 4.64243
Sterimol/B4: 5.43105	Sterimol/L: 22.6185

Surface and Volume Properties
Accessible surface: 685.024	Positive charged surface: 413.123	Negative charged surface: 268.12	Volume: 360.25
Hydrophobic surface: 583.902	Hydrophilic surface: 101.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.