MMsINC Database Search


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MMsINC code: MMs02172729

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H20Cl2N2O2/c1-12-17(19(25-27-12)18-15(22)6-5-7-16(18)23)20(26)24-14-10-8-13(9-11-14)21(2,3)4/h5-11H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.179 kcal/mol

Physical Properties
Molecular Weight: 403.309 g/mol	logS: -8.19795	SlogP: 6.50662	Reactive groups: 0

Topological Properties
Globularity: 0.0936963	Sterimol/B1: 2.19991	Sterimol/B2: 4.17175	Sterimol/B3: 4.75034
Sterimol/B4: 10.3507	Sterimol/L: 15.2053

Surface and Volume Properties
Accessible surface: 633.676	Positive charged surface: 312.001	Negative charged surface: 321.675	Volume: 364.5
Hydrophobic surface: 544.138	Hydrophilic surface: 89.538

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.