MMsINC Database Search


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MMsINC code: MMs00396492

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(\C=N\NC(=O)C)c(OCCOc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-13-3-6-17(7-4-13)23-9-10-24-18-8-5-16(19)11-15(18)12-20-21-14(2)22/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.771 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.88092	SlogP: 3.57622	Reactive groups: 0

Topological Properties
Globularity: 0.0546436	Sterimol/B1: 3.40997	Sterimol/B2: 3.65026	Sterimol/B3: 3.85123
Sterimol/B4: 7.01514	Sterimol/L: 18.1081

Surface and Volume Properties
Accessible surface: 611.066	Positive charged surface: 371.415	Negative charged surface: 239.65	Volume: 327.625
Hydrophobic surface: 545.274	Hydrophilic surface: 65.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.