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MMsINC code: MMs02121984

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)\C=N\CC1OCCC1

InChI:

InChI=1/C19H21ClN2O3/c1-23-18-9-14(10-21-12-16-3-2-8-24-16)4-6-17(18)25-13-15-5-7-19(20)22-11-15/h4-7,9-11,16H,2-3,8,12-13H2,1H3/b21-10+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.14 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -3.83685	SlogP: 4.1869	Reactive groups: 0

Topological Properties
Globularity: 0.0500625	Sterimol/B1: 2.28134	Sterimol/B2: 3.83266	Sterimol/B3: 4.11162
Sterimol/B4: 7.5003	Sterimol/L: 21.3198

Surface and Volume Properties
Accessible surface: 670.265	Positive charged surface: 462.212	Negative charged surface: 208.053	Volume: 344.375
Hydrophobic surface: 605.707	Hydrophilic surface: 64.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.