MMsINC Database Search


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MMsINC code: MMs00652763

Type: Neutral
Formula: C₂₃H₁₇Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cccc2)c(C(=O)NCc2ncccc2)c1C

InChI:

InChI=1/C23H17Cl2N3O/c1-14-21(23(29)27-13-16-6-4-5-11-26-16)18-7-2-3-8-20(18)28-22(14)17-10-9-15(24)12-19(17)25/h2-12H,13H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.597 kcal/mol

Physical Properties
Molecular Weight: 422.315 g/mol	logS: -6.80646	SlogP: 6.10842	Reactive groups: 0

Topological Properties
Globularity: 0.0823878	Sterimol/B1: 3.26375	Sterimol/B2: 4.50596	Sterimol/B3: 4.73005
Sterimol/B4: 8.635	Sterimol/L: 17.1038

Surface and Volume Properties
Accessible surface: 659.56	Positive charged surface: 315.849	Negative charged surface: 337.083	Volume: 379.75
Hydrophobic surface: 595.806	Hydrophilic surface: 63.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.