MMsINC Database Search


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MMsINC code: MMs00906753

Type: Neutral
Formula: C₂₂H₂₂Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)C1N(Cc2ccc(Cl)cc2)C(=O)CN(C1=O)C1CCCC1

InChI:

InChI=1/C22H22Cl2N2O2/c23-17-9-5-15(6-10-17)13-26-20(27)14-25(19-3-1-2-4-19)22(28)21(26)16-7-11-18(24)12-8-16/h5-12,19,21H,1-4,13-14H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.611 kcal/mol

Physical Properties
Molecular Weight: 417.336 g/mol	logS: -5.83284	SlogP: 5.21	Reactive groups: 0

Topological Properties
Globularity: 0.190666	Sterimol/B1: 2.91368	Sterimol/B2: 4.35474	Sterimol/B3: 5.31456
Sterimol/B4: 10.978	Sterimol/L: 14.3487

Surface and Volume Properties
Accessible surface: 647.823	Positive charged surface: 319.195	Negative charged surface: 328.627	Volume: 379.125
Hydrophobic surface: 588.795	Hydrophilic surface: 59.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.