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MMsINC code: MMs01800754

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1c(c2c(OC(=O)C=C2CN2CCN(CC2)Cc2ccccc2)cc1C)C

InChI:

InChI=1/C23H25ClN2O2/c1-16-12-20-22(17(2)23(16)24)19(13-21(27)28-20)15-26-10-8-25(9-11-26)14-18-6-4-3-5-7-18/h3-7,12-13H,8-11,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.357 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -5.54834	SlogP: 4.34344	Reactive groups: 0

Topological Properties
Globularity: 0.125324	Sterimol/B1: 2.50053	Sterimol/B2: 4.83824	Sterimol/B3: 5.62373
Sterimol/B4: 6.52988	Sterimol/L: 17.6529

Surface and Volume Properties
Accessible surface: 639.524	Positive charged surface: 391.702	Negative charged surface: 247.822	Volume: 378.625
Hydrophobic surface: 562.892	Hydrophilic surface: 76.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01800755
IBS-ZINC02201504