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MMsINC code: MMs00537414

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1)\C=N\NC(=O)COc1ccc(cc1)CCCCC

InChI:

InChI=1/C20H23ClN2O2/c1-2-3-4-6-16-9-11-19(12-10-16)25-15-20(24)23-22-14-17-7-5-8-18(21)13-17/h5,7-14H,2-4,6,15H2,1H3,(H,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5062 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -6.88406	SlogP: 4.60177	Reactive groups: 0

Topological Properties
Globularity: 0.0180085	Sterimol/B1: 2.47087	Sterimol/B2: 3.12562	Sterimol/B3: 4.38604
Sterimol/B4: 5.65662	Sterimol/L: 23.8791

Surface and Volume Properties
Accessible surface: 700.809	Positive charged surface: 418.356	Negative charged surface: 282.453	Volume: 353.75
Hydrophobic surface: 583.646	Hydrophilic surface: 117.163

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.