MMsINC Database Search


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MMsINC code: MMs02557485

Type: Neutral
Formula: C₁₉H₁₉ClN₂

SMILES:

Clc1cccc(Nc2cc(nc3c2cc(cc3C)C)C)c1C

InChI:

InChI=1/C19H19ClN2/c1-11-8-12(2)19-15(9-11)18(10-13(3)21-19)22-17-7-5-6-16(20)14(17)4/h5-10H,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9656 kcal/mol

Physical Properties
Molecular Weight: 310.828 g/mol	logS: -5.43628	SlogP: 5.86548	Reactive groups: 0

Topological Properties
Globularity: 0.0717346	Sterimol/B1: 2.02725	Sterimol/B2: 3.09481	Sterimol/B3: 3.75294
Sterimol/B4: 9.51083	Sterimol/L: 15.1924

Surface and Volume Properties
Accessible surface: 558.49	Positive charged surface: 312.497	Negative charged surface: 241.153	Volume: 307.625
Hydrophobic surface: 544.206	Hydrophilic surface: 14.284

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.