MMsINC Database Search


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MMsINC code: MMs00670805

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H19ClN2O2/c1-15(16-7-3-2-4-8-16)24-22(27)19-9-5-6-10-20(19)25-21(26)17-11-13-18(23)14-12-17/h2-15H,1H3,(H,24,27)(H,25,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1121 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -6.3304	SlogP: 5.1788	Reactive groups: 0

Topological Properties
Globularity: 0.064962	Sterimol/B1: 2.00635	Sterimol/B2: 4.79464	Sterimol/B3: 5.47547
Sterimol/B4: 8.24	Sterimol/L: 17.6251

Surface and Volume Properties
Accessible surface: 643.466	Positive charged surface: 320.896	Negative charged surface: 322.57	Volume: 359.125
Hydrophobic surface: 573.524	Hydrophilic surface: 69.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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.