MMsINC Database Search


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MMsINC code: MMs01522151

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)CN1C(=O)C2C(CCCC2)C1=O

InChI:

InChI=1/C17H19ClN2O3/c18-14-8-4-1-5-11(14)9-19-15(21)10-20-16(22)12-6-2-3-7-13(12)17(20)23/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,21)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0882 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.96381	SlogP: 2.3978	Reactive groups: 0

Topological Properties
Globularity: 0.0394065	Sterimol/B1: 2.77914	Sterimol/B2: 3.04171	Sterimol/B3: 3.4893
Sterimol/B4: 5.87814	Sterimol/L: 17.8999

Surface and Volume Properties
Accessible surface: 574.83	Positive charged surface: 339.719	Negative charged surface: 235.111	Volume: 304.625
Hydrophobic surface: 455.423	Hydrophilic surface: 119.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.