MMsINC Database Search


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MMsINC code: MMs01195439

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1)Cn1c2c(cc1C(=O)NCCC)c(OCC=C)ccc2

InChI:

InChI=1/C22H23ClN2O2/c1-3-11-24-22(26)20-14-18-19(9-6-10-21(18)27-12-4-2)25(20)15-16-7-5-8-17(23)13-16/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0579 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.44562	SlogP: 5.314	Reactive groups: 0

Topological Properties
Globularity: 0.0850909	Sterimol/B1: 2.50494	Sterimol/B2: 3.94284	Sterimol/B3: 3.96261
Sterimol/B4: 11.6283	Sterimol/L: 15.4833

Surface and Volume Properties
Accessible surface: 680.074	Positive charged surface: 380.697	Negative charged surface: 294.088	Volume: 374.875
Hydrophobic surface: 547.54	Hydrophilic surface: 132.534

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.