MMsINC Database Search


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MMsINC code: MMs00977471

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(NC(=O)c2c3c(CN(C4CCCCC4)C3=O)ccc2)cc1

InChI:

InChI=1/C21H21ClN2O2/c22-15-9-11-16(12-10-15)23-20(25)18-8-4-5-14-13-24(21(26)19(14)18)17-6-2-1-3-7-17/h4-5,8-12,17H,1-3,6-7,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5327 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.72284	SlogP: 5.1472	Reactive groups: 0

Topological Properties
Globularity: 0.0573137	Sterimol/B1: 2.45526	Sterimol/B2: 3.40689	Sterimol/B3: 3.94882
Sterimol/B4: 10.4456	Sterimol/L: 15.9265

Surface and Volume Properties
Accessible surface: 621.222	Positive charged surface: 377.111	Negative charged surface: 244.111	Volume: 346.875
Hydrophobic surface: 573.242	Hydrophilic surface: 47.98

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.