MMsINC Database Search


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MMsINC code: MMs03635943

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cccc(NC(=O)c2ccc(OCCC)cc2)c1N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.33 kcal/mol

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

Topological Properties
Globularity: 0.0457621	Sterimol/B1: 3.05117	Sterimol/B2: 3.85143	Sterimol/B3: 4.43623
Sterimol/B4: 7.02007	Sterimol/L: 18.1123

Surface and Volume Properties
Accessible surface: 636.847	Positive charged surface: 415.457	Negative charged surface: 221.39	Volume: 352.375
Hydrophobic surface: 555.41	Hydrophilic surface: 81.437

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.