MMsINC Database Search


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MMsINC code: MMs00600459

Type: Neutral
Formula: C₂₂H₁₇N₃

SMILES:

[nH]1ncc2c1cc(NCc1c3c(cc4c1cccc4)cccc3)cc2

InChI:

InChI=1/C22H17N3/c1-3-7-19-15(5-1)11-16-6-2-4-8-20(16)21(19)14-23-18-10-9-17-13-24-25-22(17)12-18/h1-13,23H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.23 kcal/mol

Physical Properties
Molecular Weight: 323.399 g/mol	logS: -6.98772	SlogP: 5.7478	Reactive groups: 0

Topological Properties
Globularity: 0.082294	Sterimol/B1: 2.42823	Sterimol/B2: 3.99122	Sterimol/B3: 4.0445
Sterimol/B4: 9.62304	Sterimol/L: 15.3656

Surface and Volume Properties
Accessible surface: 582.079	Positive charged surface: 317.62	Negative charged surface: 238.583	Volume: 325
Hydrophobic surface: 505.691	Hydrophilic surface: 76.388

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.