MMsINC Database Search


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MMsINC code: MMs01370624

Type: Neutral
Formula: C₂₂H₁₇Cl₂N₃O

SMILES:

Clc1cc(cc(Cl)c1)C(=O)NCc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H17Cl2N3O/c23-17-10-16(11-18(24)12-17)22(28)25-13-21-26-19-8-4-5-9-20(19)27(21)14-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7393 kcal/mol

Physical Properties
Molecular Weight: 410.304 g/mol	logS: -6.68092	SlogP: 5.8542	Reactive groups: 0

Topological Properties
Globularity: 0.147003	Sterimol/B1: 2.41689	Sterimol/B2: 4.25096	Sterimol/B3: 5.22908
Sterimol/B4: 8.13011	Sterimol/L: 17.1486

Surface and Volume Properties
Accessible surface: 622.428	Positive charged surface: 272.701	Negative charged surface: 349.727	Volume: 372.25
Hydrophobic surface: 543.839	Hydrophilic surface: 78.589

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.