MMsINC Database Search


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MMsINC code: MMs01891690

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c(nc(nc2)N2CCc3c2cccc3)C1

InChI:

InChI=1/C22H18ClN3O/c23-17-7-5-14(6-8-17)16-11-19-18(21(27)12-16)13-24-22(25-19)26-10-9-15-3-1-2-4-20(15)26/h1-8,13,16H,9-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2174 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.78646	SlogP: 4.73684	Reactive groups: 0

Topological Properties
Globularity: 0.0445898	Sterimol/B1: 2.4952	Sterimol/B2: 3.67932	Sterimol/B3: 3.80553
Sterimol/B4: 9.07295	Sterimol/L: 17.3902

Surface and Volume Properties
Accessible surface: 623.48	Positive charged surface: 360.449	Negative charged surface: 263.031	Volume: 348.5
Hydrophobic surface: 554.193	Hydrophilic surface: 69.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.