MMsINC Database Search


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MMsINC code: MMs01638494

Type: Neutral
Formula: C₁₉H₁₅ClN₂

SMILES:

Clc1cc(-n2ncc3c2/C(/CC3)=C/c2ccccc2)ccc1

InChI:

InChI=1/C19H15ClN2/c20-17-7-4-8-18(12-17)22-19-15(9-10-16(19)13-21-22)11-14-5-2-1-3-6-14/h1-8,11-13H,9-10H2/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.351 kcal/mol

Physical Properties
Molecular Weight: 306.796 g/mol	logS: -4.74866	SlogP: 5.01247	Reactive groups: 0

Topological Properties
Globularity: 0.0674025	Sterimol/B1: 3.06846	Sterimol/B2: 3.70336	Sterimol/B3: 4.34928
Sterimol/B4: 7.2245	Sterimol/L: 14.1881

Surface and Volume Properties
Accessible surface: 532.436	Positive charged surface: 288.315	Negative charged surface: 244.121	Volume: 295.5
Hydrophobic surface: 517.485	Hydrophilic surface: 14.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.