MMsINC Database Search


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MMsINC code: MMs00128973

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1n(nc(C)c1C(Oc1ccc(cc1)C)=O)-c1ccccc1

InChI:

InChI=1/C18H15ClN2O2/c1-12-8-10-15(11-9-12)23-18(22)16-13(2)20-21(17(16)19)14-6-4-3-5-7-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.96 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.48571	SlogP: 4.36174	Reactive groups: 0

Topological Properties
Globularity: 0.0205926	Sterimol/B1: 2.98172	Sterimol/B2: 3.15788	Sterimol/B3: 3.49613
Sterimol/B4: 6.62773	Sterimol/L: 18.0247

Surface and Volume Properties
Accessible surface: 572.916	Positive charged surface: 277.175	Negative charged surface: 295.741	Volume: 305.625
Hydrophobic surface: 529.621	Hydrophilic surface: 43.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.