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MMsINC code: MMs01965204

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCC(N1CCOCC1)c1occc1

InChI:

InChI=1/C19H21ClN2O3/c20-16-6-3-15(4-7-16)5-8-19(23)21-14-17(18-2-1-11-25-18)22-9-12-24-13-10-22/h1-8,11,17H,9-10,12-14H2,(H,21,23)/b8-5+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8852 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.47996	SlogP: 3.2314	Reactive groups: 0

Topological Properties
Globularity: 0.06559	Sterimol/B1: 2.097	Sterimol/B2: 3.28177	Sterimol/B3: 4.81889
Sterimol/B4: 7.38056	Sterimol/L: 18.9528

Surface and Volume Properties
Accessible surface: 625.464	Positive charged surface: 361.249	Negative charged surface: 264.216	Volume: 340.5
Hydrophobic surface: 566.227	Hydrophilic surface: 59.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01965205
IBS-ZINC06669838