MMsINC Database Search


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MMsINC code: MMs00598187

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(OC)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-23-17-7-2-13(19)12-16(17)18(22)20-14-3-5-15(6-4-14)21-8-10-24-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.858 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.35843	SlogP: 3.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0299131	Sterimol/B1: 2.46901	Sterimol/B2: 2.54938	Sterimol/B3: 3.90189
Sterimol/B4: 8.49442	Sterimol/L: 17.4933

Surface and Volume Properties
Accessible surface: 583.935	Positive charged surface: 384.8	Negative charged surface: 199.135	Volume: 319.25
Hydrophobic surface: 523.809	Hydrophilic surface: 60.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.