MMsINC Database Search


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MMsINC code: MMs00899931

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCCC)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C20H23ClN2O3/c1-2-11-26-17-6-3-15(4-7-17)20(24)22-16-5-8-19(18(21)14-16)23-9-12-25-13-10-23/h3-8,14H,2,9-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.054 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -4.88741	SlogP: 4.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0209487	Sterimol/B1: 3.43943	Sterimol/B2: 3.55011	Sterimol/B3: 3.55931
Sterimol/B4: 5.92005	Sterimol/L: 21.6826

Surface and Volume Properties
Accessible surface: 660.211	Positive charged surface: 431.376	Negative charged surface: 228.835	Volume: 354.875
Hydrophobic surface: 568.227	Hydrophilic surface: 91.984

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.