MMsINC Database Search


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MMsINC code: MMs00674395

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccccc1C(=O)N1CCC(CC1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C21H23ClN2O3/c1-2-27-19-10-6-5-9-18(19)23-20(25)15-11-13-24(14-12-15)21(26)16-7-3-4-8-17(16)22/h3-10,15H,2,11-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8759 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -4.84219	SlogP: 4.2296	Reactive groups: 0

Topological Properties
Globularity: 0.0549833	Sterimol/B1: 1.969	Sterimol/B2: 3.98973	Sterimol/B3: 4.72188
Sterimol/B4: 8.80522	Sterimol/L: 17.6518

Surface and Volume Properties
Accessible surface: 653.698	Positive charged surface: 400.337	Negative charged surface: 253.362	Volume: 365
Hydrophobic surface: 572.144	Hydrophilic surface: 81.554

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.