MMsINC Database Search


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MMsINC code: MMs01623234

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C15H15ClN2O/c1-3-11-6-4-5-10(2)14(11)18-15(19)12-7-8-13(16)17-9-12/h4-9H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9534 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -3.97844	SlogP: 3.85809	Reactive groups: 0

Topological Properties
Globularity: 0.108058	Sterimol/B1: 2.4852	Sterimol/B2: 2.97719	Sterimol/B3: 4.1728
Sterimol/B4: 7.88576	Sterimol/L: 15.309

Surface and Volume Properties
Accessible surface: 499.56	Positive charged surface: 257.616	Negative charged surface: 241.945	Volume: 263.25
Hydrophobic surface: 432.373	Hydrophilic surface: 67.187

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.