MMsINC Database Search


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MMsINC code: MMs01100213

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H15ClN2O2/c1-12-4-5-14(9-15(12)19)16-6-7-17(23-16)18(22)21-11-13-3-2-8-20-10-13/h2-10H,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6746 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.08228	SlogP: 4.49982	Reactive groups: 0

Topological Properties
Globularity: 0.0316084	Sterimol/B1: 2.90035	Sterimol/B2: 3.53141	Sterimol/B3: 3.70456
Sterimol/B4: 8.11714	Sterimol/L: 16.5408

Surface and Volume Properties
Accessible surface: 590.608	Positive charged surface: 333.635	Negative charged surface: 256.973	Volume: 304.5
Hydrophobic surface: 515.216	Hydrophilic surface: 75.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.