MMsINC Database Search


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MMsINC code: MMs00614843

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)N\N=C\c2ccccc2C)cc1

InChI:

InChI=1/C16H15ClN2O2/c1-12-4-2-3-5-13(12)10-18-19-16(20)11-21-15-8-6-14(17)7-9-15/h2-10H,11H2,1H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.173 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.82318	SlogP: 3.17752	Reactive groups: 0

Topological Properties
Globularity: 0.00403843	Sterimol/B1: 2.29912	Sterimol/B2: 2.4254	Sterimol/B3: 2.48773
Sterimol/B4: 5.79621	Sterimol/L: 19.9278

Surface and Volume Properties
Accessible surface: 560.159	Positive charged surface: 303.808	Negative charged surface: 256.351	Volume: 284
Hydrophobic surface: 477.507	Hydrophilic surface: 82.652

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.