MMsINC Database Search


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MMsINC code: MMs01945838

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ncc(cc1)C(=O)N1CCc2c(cc(OC)c(OC)c2)C1C

InChI:

InChI=1/C18H19ClN2O3/c1-11-14-9-16(24-3)15(23-2)8-12(14)6-7-21(11)18(22)13-4-5-17(19)20-10-13/h4-5,8-11H,6-7H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.466 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -3.59217	SlogP: 3.60717	Reactive groups: 0

Topological Properties
Globularity: 0.143729	Sterimol/B1: 2.06354	Sterimol/B2: 5.2509	Sterimol/B3: 5.98311
Sterimol/B4: 6.2849	Sterimol/L: 15.9617

Surface and Volume Properties
Accessible surface: 577.015	Positive charged surface: 367.181	Negative charged surface: 209.834	Volume: 317
Hydrophobic surface: 485.311	Hydrophilic surface: 91.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.