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MMsINC code: MMs01944358

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1cc(ccc1)COc1cc(O)c(cc1)-c1nc(nc(C)c1-c1ccccc1)N

InChI:

InChI=1/C24H20ClN3O2/c1-15-22(17-7-3-2-4-8-17)23(28-24(26)27-15)20-11-10-19(13-21(20)29)30-14-16-6-5-9-18(25)12-16/h2-13,29H,14H2,1H3,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4243 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -7.93593	SlogP: 5.90562	Reactive groups: 0

Topological Properties
Globularity: 0.063292	Sterimol/B1: 3.56273	Sterimol/B2: 4.07167	Sterimol/B3: 5.24028
Sterimol/B4: 6.8541	Sterimol/L: 18.4562

Surface and Volume Properties
Accessible surface: 694.41	Positive charged surface: 398.033	Negative charged surface: 293.328	Volume: 392.375
Hydrophobic surface: 541.052	Hydrophilic surface: 153.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.