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MMsINC code: MMs03367991

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

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

InChI:

InChI=1/C21H23ClN4O/c1-15-6-7-16(22)14-19(15)24-21-17-4-2-3-5-18(17)23-20(25-21)8-9-26-10-12-27-13-11-26/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)=100.022 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -5.01698	SlogP: 4.20989	Reactive groups: 0

Topological Properties
Globularity: 0.0504091	Sterimol/B1: 2.74542	Sterimol/B2: 3.91231	Sterimol/B3: 4.90137
Sterimol/B4: 9.32069	Sterimol/L: 15.5249

Surface and Volume Properties
Accessible surface: 638.848	Positive charged surface: 408.632	Negative charged surface: 224.661	Volume: 365.375
Hydrophobic surface: 588.68	Hydrophilic surface: 50.168

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

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Ions/Tautomers related molecules

MMs03367992
PUBCHEM-ZINC05740154