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MMsINC code: MMs01072869

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(\C=N\c2ccc(N3CCOCC3)cc2)c(O)c(OC)c1

InChI:

InChI=1/C18H19ClN2O3/c1-23-17-11-14(19)10-13(18(17)22)12-20-15-2-4-16(5-3-15)21-6-8-24-9-7-21/h2-5,10-12,22H,6-9H2,1H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.036 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -3.95123	SlogP: 3.6414	Reactive groups: 0

Topological Properties
Globularity: 0.0195058	Sterimol/B1: 2.44688	Sterimol/B2: 2.48081	Sterimol/B3: 3.46671
Sterimol/B4: 6.96612	Sterimol/L: 18.1511

Surface and Volume Properties
Accessible surface: 605.813	Positive charged surface: 417.815	Negative charged surface: 187.998	Volume: 321.5
Hydrophobic surface: 521.387	Hydrophilic surface: 84.426

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.