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MMsINC code: MMs03353944

Type: Neutral
Formula: C₂₁H₂₃ClN₄O₂

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)CCN2CCOCC2)c(OC)cc1

InChI:

InChI=1/C21H23ClN4O2/c1-27-19-7-6-15(22)14-18(19)24-21-16-4-2-3-5-17(16)23-20(25-21)8-9-26-10-12-28-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.052 kcal/mol

Physical Properties
Molecular Weight: 398.894 g/mol	logS: -4.90689	SlogP: 3.91007	Reactive groups: 0

Topological Properties
Globularity: 0.0706423	Sterimol/B1: 2.51184	Sterimol/B2: 4.04158	Sterimol/B3: 5.57052
Sterimol/B4: 10.0643	Sterimol/L: 16.4502

Surface and Volume Properties
Accessible surface: 669.698	Positive charged surface: 456.272	Negative charged surface: 207.573	Volume: 370.875
Hydrophobic surface: 611.711	Hydrophilic surface: 57.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03353945
PUBCHEM-ZINC05703352