MMsINC Database Search


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MMsINC code: MMs00816028

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)N\N=C(/C=C/C=C/c1ccccc1)\C

InChI:

InChI=1/C20H19ClN2O2/c1-16(9-5-6-12-17-10-3-2-4-11-17)22-23-20(24)15-25-19-14-8-7-13-18(19)21/h2-14H,15H2,1H3,(H,23,24)/b9-5+,12-6+,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.992 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -6.29396	SlogP: 4.4805	Reactive groups: 0

Topological Properties
Globularity: 0.0021847	Sterimol/B1: 2.17061	Sterimol/B2: 2.37502	Sterimol/B3: 2.51197
Sterimol/B4: 9.22182	Sterimol/L: 22.443

Surface and Volume Properties
Accessible surface: 669.382	Positive charged surface: 334.585	Negative charged surface: 334.796	Volume: 344.375
Hydrophobic surface: 604.41	Hydrophilic surface: 64.972

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.