MMsINC Database Search


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MMsINC code: MMs00885355

Type: Neutral
Formula: C₂₄H₂₃ClN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3N2CCC(CC2)C)-c2ccccc2)cc1

InChI:

InChI=1/C24H23ClN4/c1-17-11-13-28(14-12-17)23-22-21(18-5-3-2-4-6-18)15-29(24(22)27-16-26-23)20-9-7-19(25)8-10-20/h2-10,15-17H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.192 kcal/mol

Physical Properties
Molecular Weight: 402.929 g/mol	logS: -8.20128	SlogP: 5.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0747418	Sterimol/B1: 3.60269	Sterimol/B2: 3.67938	Sterimol/B3: 5.13218
Sterimol/B4: 6.70692	Sterimol/L: 18.7952

Surface and Volume Properties
Accessible surface: 649.116	Positive charged surface: 395.859	Negative charged surface: 249.63	Volume: 391.625
Hydrophobic surface: 563.521	Hydrophilic surface: 85.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.