MMsINC Database Search


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MMsINC code: MMs01382152

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1cc(ccc1NC(=O)CNC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H21ClN2O/c1-16-12-13-20(19(23)14-16)25-21(26)15-24-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22,24H,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.954 kcal/mol

Physical Properties
Molecular Weight: 364.876 g/mol	logS: -6.09792	SlogP: 5.06162	Reactive groups: 0

Topological Properties
Globularity: 0.0762766	Sterimol/B1: 3.85053	Sterimol/B2: 4.35928	Sterimol/B3: 4.85668
Sterimol/B4: 6.65676	Sterimol/L: 16.9558

Surface and Volume Properties
Accessible surface: 656.673	Positive charged surface: 354.073	Negative charged surface: 302.6	Volume: 359.375
Hydrophobic surface: 611.708	Hydrophilic surface: 44.965

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