MMsINC Database Search


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MMsINC code: MMs01206994

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cc(ccc1)Cc1oc2cc(ccc2n1)C

InChI:

InChI=1/C22H16Cl2N2O2/c1-13-5-8-19-20(9-13)28-21(26-19)11-14-3-2-4-16(10-14)25-22(27)15-6-7-17(23)18(24)12-15/h2-10,12H,11H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8884 kcal/mol

Physical Properties
Molecular Weight: 411.288 g/mol	logS: -7.56213	SlogP: 6.28609	Reactive groups: 0

Topological Properties
Globularity: 0.0494011	Sterimol/B1: 2.30321	Sterimol/B2: 4.78943	Sterimol/B3: 5.64645
Sterimol/B4: 6.70493	Sterimol/L: 20.1985

Surface and Volume Properties
Accessible surface: 683.666	Positive charged surface: 330.817	Negative charged surface: 352.849	Volume: 367.375
Hydrophobic surface: 608.797	Hydrophilic surface: 74.869

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.