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MMsINC code: MMs01260291

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc2c(OC(=O)C=C2CN2CCN(CC2)Cc2ccccc2)cc1C

InChI:

InChI=1/C22H23ClN2O2/c1-16-11-21-19(13-20(16)23)18(12-22(26)27-21)15-25-9-7-24(8-10-25)14-17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.415 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.38787	SlogP: 4.03502	Reactive groups: 0

Topological Properties
Globularity: 0.107628	Sterimol/B1: 2.05093	Sterimol/B2: 3.82965	Sterimol/B3: 4.37711
Sterimol/B4: 9.33956	Sterimol/L: 14.3147

Surface and Volume Properties
Accessible surface: 634.296	Positive charged surface: 379.94	Negative charged surface: 254.356	Volume: 363
Hydrophobic surface: 552.805	Hydrophilic surface: 81.491

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

MMs01260292
ENAMINE-ZINC02628096