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MMsINC code: MMs03353945

Type: Ionized
Formula: C₂₁H₂₄ClN₄O₂+

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)CC[NH+]2CCOCC2)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9309 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -4.8825	SlogP: 2.49297	Reactive groups: 0

Topological Properties
Globularity: 0.0669256	Sterimol/B1: 2.5471	Sterimol/B2: 5.48968	Sterimol/B3: 5.58909
Sterimol/B4: 8.62998	Sterimol/L: 17.3521

Surface and Volume Properties
Accessible surface: 688.832	Positive charged surface: 473.705	Negative charged surface: 209.719	Volume: 381.375
Hydrophobic surface: 615.662	Hydrophilic surface: 73.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03353944
PUBCHEM-ZINC05703352