MMsINC Database Search


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MMsINC code: MMs02660776

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccc(-n2nc(-c3ccccc3)c(c2)C(OCC)=O)cc1

InChI:

InChI=1/C18H15ClN2O2/c1-2-23-18(22)16-12-21(15-10-8-14(19)9-11-15)20-17(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1227 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.3772	SlogP: 4.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0241364	Sterimol/B1: 2.04243	Sterimol/B2: 2.52294	Sterimol/B3: 2.99402
Sterimol/B4: 11.3518	Sterimol/L: 15.7651

Surface and Volume Properties
Accessible surface: 585.951	Positive charged surface: 297.223	Negative charged surface: 288.728	Volume: 305
Hydrophobic surface: 508.082	Hydrophilic surface: 77.869

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.