MMsINC Database Search


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MMsINC code: MMs01060155

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCOC)c(C)c1C

InChI:

InChI=1/C21H23ClN2O2/c1-14-15(2)24(13-16-4-7-18(22)8-5-16)20-9-6-17(12-19(14)20)21(25)23-10-11-26-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8513 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.83361	SlogP: 4.60244	Reactive groups: 0

Topological Properties
Globularity: 0.0539401	Sterimol/B1: 2.29472	Sterimol/B2: 3.57563	Sterimol/B3: 4.7059
Sterimol/B4: 10.5691	Sterimol/L: 16.8522

Surface and Volume Properties
Accessible surface: 657.553	Positive charged surface: 401.07	Negative charged surface: 250.677	Volume: 365.75
Hydrophobic surface: 593.783	Hydrophilic surface: 63.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.