MMsINC Database Search


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MMsINC code: MMs03810663

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

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

InChI:

InChI=1/C18H19ClN2O2/c1-2-8-16(14-9-4-3-5-10-14)20-21-18(22)13-23-17-12-7-6-11-15(17)19/h3-7,9-12H,2,8,13H2,1H3,(H,21,22)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.747 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.37241	SlogP: 4.0394	Reactive groups: 0

Topological Properties
Globularity: 0.0295482	Sterimol/B1: 2.78475	Sterimol/B2: 2.9474	Sterimol/B3: 3.49147
Sterimol/B4: 8.69211	Sterimol/L: 17.5566

Surface and Volume Properties
Accessible surface: 611.001	Positive charged surface: 333.609	Negative charged surface: 277.392	Volume: 318.75
Hydrophobic surface: 527.66	Hydrophilic surface: 83.341

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.