MMsINC Database Search


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MMsINC code: MMs01004962

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc(NC(=O)c2n(c-3c(c2)C(=O)N(c2c-3cccc2)C)C)ccc1

InChI:

InChI=1/C20H16ClN3O2/c1-23-17(19(25)22-13-7-5-6-12(21)10-13)11-15-18(23)14-8-3-4-9-16(14)24(2)20(15)26/h3-11H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.936 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -5.19299	SlogP: 4.547	Reactive groups: 0

Topological Properties
Globularity: 0.0112309	Sterimol/B1: 2.52361	Sterimol/B2: 3.03357	Sterimol/B3: 3.17962
Sterimol/B4: 7.38108	Sterimol/L: 17.0727

Surface and Volume Properties
Accessible surface: 585.449	Positive charged surface: 306.428	Negative charged surface: 279.021	Volume: 329.625
Hydrophobic surface: 498.789	Hydrophilic surface: 86.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.