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MMsINC code: MMs02820671

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)N\N=C\C=C\c2ccccc2)C)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-14(23-17-11-9-16(19)10-12-17)18(22)21-20-13-5-8-15-6-3-2-4-7-15/h2-14H,1H3,(H,21,22)/b8-5+,20-13+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.316 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -5.18229	SlogP: 3.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0190671	Sterimol/B1: 2.40422	Sterimol/B2: 2.55786	Sterimol/B3: 5.20705
Sterimol/B4: 5.26729	Sterimol/L: 21.9214

Surface and Volume Properties
Accessible surface: 626.604	Positive charged surface: 312.178	Negative charged surface: 314.426	Volume: 314.625
Hydrophobic surface: 516.734	Hydrophilic surface: 109.87

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

MMs02820672
PUBCHEM-ZINC01781337