MMsINC Database Search


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MMsINC code: MMs00210156

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)N(Cc1occc1)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H19ClN2O3/c1-15-4-2-5-18(12-15)23-20(25)14-24(13-19-6-3-11-27-19)21(26)16-7-9-17(22)10-8-16/h2-12H,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.025 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -6.14913	SlogP: 4.78892	Reactive groups: 0

Topological Properties
Globularity: 0.0976295	Sterimol/B1: 2.71368	Sterimol/B2: 4.74264	Sterimol/B3: 5.0915
Sterimol/B4: 9.28425	Sterimol/L: 16.1292

Surface and Volume Properties
Accessible surface: 637.088	Positive charged surface: 322.859	Negative charged surface: 314.229	Volume: 353.875
Hydrophobic surface: 563.633	Hydrophilic surface: 73.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.