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MMsINC code: MMs00486069

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)\C=N\NC(=O)COc1ccccc1CC=C

InChI:

InChI=1/C18H17ClN2O2/c1-2-6-15-8-3-4-10-17(15)23-13-18(22)21-20-12-14-7-5-9-16(19)11-14/h2-5,7-12H,1,6,13H2,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3477 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -5.50742	SlogP: 3.59757	Reactive groups: 0

Topological Properties
Globularity: 0.0143821	Sterimol/B1: 2.097	Sterimol/B2: 2.41496	Sterimol/B3: 3.63758
Sterimol/B4: 8.4564	Sterimol/L: 18.3383

Surface and Volume Properties
Accessible surface: 622.726	Positive charged surface: 338.914	Negative charged surface: 283.812	Volume: 314.875
Hydrophobic surface: 490.068	Hydrophilic surface: 132.658

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.