MMsINC Database Search


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MMsINC code: MMs00517122

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H20Cl2N2O2/c1-12(2)13-3-6-16(7-4-13)24-11-14(9-19(24)25)20(26)23-18-8-5-15(21)10-17(18)22/h3-8,10,12,14H,9,11H2,1-2H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1876 kcal/mol

Physical Properties
Molecular Weight: 391.298 g/mol	logS: -6.23759	SlogP: 5.1084	Reactive groups: 0

Topological Properties
Globularity: 0.0565115	Sterimol/B1: 3.63677	Sterimol/B2: 3.75641	Sterimol/B3: 4.23393
Sterimol/B4: 7.48138	Sterimol/L: 18.4461

Surface and Volume Properties
Accessible surface: 647.21	Positive charged surface: 331.314	Negative charged surface: 315.895	Volume: 355.25
Hydrophobic surface: 548.824	Hydrophilic surface: 98.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.