MMsINC Database Search


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MMsINC code: MMs03256715

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)Nc2cccnc2)c1C

InChI:

InChI=1/C22H16ClN3O/c1-14-20(22(27)25-17-5-4-12-24-13-17)18-6-2-3-7-19(18)26-21(14)15-8-10-16(23)11-9-15/h2-13H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.582 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -5.97521	SlogP: 5.51092	Reactive groups: 0

Topological Properties
Globularity: 0.0477594	Sterimol/B1: 2.87878	Sterimol/B2: 3.25461	Sterimol/B3: 3.85279
Sterimol/B4: 8.93418	Sterimol/L: 17.7468

Surface and Volume Properties
Accessible surface: 615.286	Positive charged surface: 323.246	Negative charged surface: 284.628	Volume: 346.125
Hydrophobic surface: 549.331	Hydrophilic surface: 65.955

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.