MMsINC Database Search


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MMsINC code: MMs00406536

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(C(=O)Nc2c3nc(ccc3ccc2)C)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.935 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.04147	SlogP: 4.45752	Reactive groups: 0

Topological Properties
Globularity: 0.0257234	Sterimol/B1: 2.52546	Sterimol/B2: 3.38118	Sterimol/B3: 3.77816
Sterimol/B4: 8.50035	Sterimol/L: 14.6856

Surface and Volume Properties
Accessible surface: 568.432	Positive charged surface: 322.754	Negative charged surface: 240.285	Volume: 300.625
Hydrophobic surface: 524.501	Hydrophilic surface: 43.931

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.