MMsINC Database Search


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MMsINC code: MMs01308003

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1CNC(=O)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C20H22Cl2N2O/c1-13(2)14-6-5-7-16(10-14)20(3,4)24-19(25)23-12-15-8-9-17(21)11-18(15)22/h5-11H,1,12H2,2-4H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4115 kcal/mol

Physical Properties
Molecular Weight: 377.315 g/mol	logS: -6.69022	SlogP: 6.3389	Reactive groups: 1

Topological Properties
Globularity: 0.0777568	Sterimol/B1: 2.62734	Sterimol/B2: 3.65603	Sterimol/B3: 4.47369
Sterimol/B4: 8.34935	Sterimol/L: 16.8934

Surface and Volume Properties
Accessible surface: 658.487	Positive charged surface: 329.643	Negative charged surface: 328.844	Volume: 356.875
Hydrophobic surface: 549.181	Hydrophilic surface: 109.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.