MMsINC Database Search


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MMsINC code: MMs03724722

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₃

SMILES:

Clc1cc2c(nc(cc2C(=O)Nc2cc(OC)c(OC)cc2)-c2ccncc2)cc1

InChI:

InChI=1/C23H18ClN3O3/c1-29-21-6-4-16(12-22(21)30-2)26-23(28)18-13-20(14-7-9-25-10-8-14)27-19-5-3-15(24)11-17(18)19/h3-13H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.855 kcal/mol

Physical Properties
Molecular Weight: 419.868 g/mol	logS: -5.9155	SlogP: 5.2197	Reactive groups: 0

Topological Properties
Globularity: 0.019641	Sterimol/B1: 2.52724	Sterimol/B2: 3.91197	Sterimol/B3: 6.86764
Sterimol/B4: 7.61924	Sterimol/L: 18.2793

Surface and Volume Properties
Accessible surface: 684.003	Positive charged surface: 431.172	Negative charged surface: 242	Volume: 381.25
Hydrophobic surface: 602.385	Hydrophilic surface: 81.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.