MMsINC Database Search


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MMsINC code: MMs02365426

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)C(=CC1C)C

InChI:

InChI=1/C21H20Cl2N2O2/c1-14-13-15(2)25(21(27)17-5-9-19(23)10-6-17)12-11-24(14)20(26)16-3-7-18(22)8-4-16/h3-10,13-14H,11-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.683 kcal/mol

Physical Properties
Molecular Weight: 403.309 g/mol	logS: -5.78286	SlogP: 4.8839	Reactive groups: 0

Topological Properties
Globularity: 0.123681	Sterimol/B1: 2.41718	Sterimol/B2: 4.72959	Sterimol/B3: 5.74708
Sterimol/B4: 6.3335	Sterimol/L: 16.1687

Surface and Volume Properties
Accessible surface: 605	Positive charged surface: 282.114	Negative charged surface: 322.887	Volume: 359.75
Hydrophobic surface: 530.514	Hydrophilic surface: 74.486

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.