MMsINC Database Search


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MMsINC code: MMs01950330

Type: Tautomer
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1ccccc1C1n2c3c(nc2NC(C1)c1ccccc1)cccc3

InChI:

InChI=1/C22H18ClN3/c23-17-11-5-4-10-16(17)21-14-19(15-8-2-1-3-9-15)25-22-24-18-12-6-7-13-20(18)26(21)22/h1-13,19,21H,14H2,(H,24,25)/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4572 kcal/mol

Physical Properties
Molecular Weight: 359.86 g/mol	logS: -6.71749	SlogP: 6.027	Reactive groups: 0

Topological Properties
Globularity: 0.123838	Sterimol/B1: 3.84667	Sterimol/B2: 5.23311	Sterimol/B3: 5.63917
Sterimol/B4: 6.02191	Sterimol/L: 15.4212

Surface and Volume Properties
Accessible surface: 588.751	Positive charged surface: 303.611	Negative charged surface: 285.14	Volume: 342.5
Hydrophobic surface: 533.197	Hydrophilic surface: 55.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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Parent related molecule:

MMs01950329
IBS-ZINC05459130