MMsINC Database Search


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MMsINC code: MMs00491915

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccccc1\C=N\NC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C16H15ClN2O2/c1-12-5-4-7-14(9-12)21-11-16(20)19-18-10-13-6-2-3-8-15(13)17/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)=104.001 kcal/mol

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

Topological Properties
Globularity: 0.00327527	Sterimol/B1: 2.3788	Sterimol/B2: 2.5124	Sterimol/B3: 2.70144
Sterimol/B4: 5.84397	Sterimol/L: 19.2179

Surface and Volume Properties
Accessible surface: 562.708	Positive charged surface: 318.141	Negative charged surface: 244.567	Volume: 284.5
Hydrophobic surface: 479.321	Hydrophilic surface: 83.387

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.