MMsINC Database Search


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MMsINC code: MMs02914120

Type: Neutral
Formula: C₂₂H₁₉Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CNC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19Cl2NO/c23-20-12-11-16(13-21(20)24)15-25-22(26)14-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,19H,14-15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9772 kcal/mol

Physical Properties
Molecular Weight: 384.306 g/mol	logS: -6.35334	SlogP: 6.0982	Reactive groups: 0

Topological Properties
Globularity: 0.117206	Sterimol/B1: 2.51389	Sterimol/B2: 4.21522	Sterimol/B3: 4.28847
Sterimol/B4: 8.58049	Sterimol/L: 17.5762

Surface and Volume Properties
Accessible surface: 656.96	Positive charged surface: 322.715	Negative charged surface: 334.245	Volume: 363.25
Hydrophobic surface: 618.84	Hydrophilic surface: 38.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.