MMsINC Database Search


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MMsINC code: MMs00862616

Type: Neutral
Formula: C₂₄H₁₉ClN₄O

SMILES:

Clc1n(nc(C)c1C1Nc2c(cccc2)C(=O)N1c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H19ClN4O/c1-16-21(22(25)29(27-16)18-12-6-3-7-13-18)23-26-20-15-9-8-14-19(20)24(30)28(23)17-10-4-2-5-11-17/h2-15,23,26H,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.254 kcal/mol

Physical Properties
Molecular Weight: 414.896 g/mol	logS: -6.35566	SlogP: 5.70072	Reactive groups: 0

Topological Properties
Globularity: 0.24714	Sterimol/B1: 2.54692	Sterimol/B2: 2.81385	Sterimol/B3: 7.03323
Sterimol/B4: 9.96105	Sterimol/L: 14.5721

Surface and Volume Properties
Accessible surface: 623.122	Positive charged surface: 339.345	Negative charged surface: 283.777	Volume: 380.875
Hydrophobic surface: 571.555	Hydrophilic surface: 51.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.