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MMsINC code: MMs01950347

Type: Tautomer
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1ccc(cc1)C1n2c3c(nc2NC(C1)c1ccccc1)cccc3

InChI:

InChI=1/C22H18ClN3/c23-17-12-10-16(11-13-17)21-14-19(15-6-2-1-3-7-15)25-22-24-18-8-4-5-9-20(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)=88.33 kcal/mol

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

Topological Properties
Globularity: 0.256435	Sterimol/B1: 2.36884	Sterimol/B2: 5.88668	Sterimol/B3: 6.12059
Sterimol/B4: 6.15142	Sterimol/L: 14.3351

Surface and Volume Properties
Accessible surface: 583.226	Positive charged surface: 300.746	Negative charged surface: 282.479	Volume: 341
Hydrophobic surface: 525.511	Hydrophilic surface: 57.715

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:

MMs01950346
IBS-ZINC05459213