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MMsINC code: MMs00737547

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc(O)c(cc1)C(=O)N\N=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H19ClN2O2/c1-18(2,3)13-6-4-12(5-7-13)11-20-21-17(23)15-9-8-14(19)10-16(15)22/h4-11,22H,1-3H3,(H,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.818 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.93007	SlogP: 4.107	Reactive groups: 0

Topological Properties
Globularity: 0.0192109	Sterimol/B1: 2.35704	Sterimol/B2: 3.9421	Sterimol/B3: 4.67273
Sterimol/B4: 4.88944	Sterimol/L: 19.8606

Surface and Volume Properties
Accessible surface: 594.557	Positive charged surface: 326.013	Negative charged surface: 268.544	Volume: 317.25
Hydrophobic surface: 432.179	Hydrophilic surface: 162.378

Pharmacophoric Properties
Hydrogen bond donors: 2	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.