MMsINC Database Search


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MMsINC code: MMs00972179

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1c2CCCCc2nc2c1ccc(c2)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C22H19ClN2O3/c23-21-15-3-1-2-4-17(15)25-18-11-13(5-7-16(18)21)22(26)24-14-6-8-19-20(12-14)28-10-9-27-19/h5-8,11-12H,1-4,9-10H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.083 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.01611	SlogP: 4.79044	Reactive groups: 0

Topological Properties
Globularity: 0.0139751	Sterimol/B1: 2.75887	Sterimol/B2: 3.17755	Sterimol/B3: 3.21815
Sterimol/B4: 6.36921	Sterimol/L: 20.5435

Surface and Volume Properties
Accessible surface: 630.079	Positive charged surface: 401.063	Negative charged surface: 223.825	Volume: 355
Hydrophobic surface: 559.303	Hydrophilic surface: 70.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.