MMsINC Database Search


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MMsINC code: MMs02882381

Type: Neutral
Formula: C₁₅H₁₅ClFN

SMILES:

Clc1ccccc1CNCCc1ccc(F)cc1

InChI:

InChI=1/C15H15ClFN/c16-15-4-2-1-3-13(15)11-18-10-9-12-5-7-14(17)8-6-12/h1-8,18H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9197 kcal/mol

Physical Properties
Molecular Weight: 263.743 g/mol	logS: -3.98402	SlogP: 4.07777	Reactive groups: 0

Topological Properties
Globularity: 0.0344564	Sterimol/B1: 2.4885	Sterimol/B2: 3.02969	Sterimol/B3: 3.27277
Sterimol/B4: 5.84927	Sterimol/L: 16.6478

Surface and Volume Properties
Accessible surface: 504.288	Positive charged surface: 258.491	Negative charged surface: 245.797	Volume: 254.25
Hydrophobic surface: 487.913	Hydrophilic surface: 16.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02882382
PUBCHEM-ZINC02181834