MMsINC Database Search


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MMsINC code: MMs02549843

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

[nH]1c2c(nc1CCc1ccc(N)cc1)cc1c(c2)cccc1

InChI:

InChI=1/C19H17N3/c20-16-8-5-13(6-9-16)7-10-19-21-17-11-14-3-1-2-4-15(14)12-18(17)22-19/h1-6,8-9,11-12H,7,10,20H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3918 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -5.09956	SlogP: 4.08344	Reactive groups: 0

Topological Properties
Globularity: 0.0161488	Sterimol/B1: 2.77385	Sterimol/B2: 3.22039	Sterimol/B3: 3.52883
Sterimol/B4: 4.52771	Sterimol/L: 19.0968

Surface and Volume Properties
Accessible surface: 567.656	Positive charged surface: 341.029	Negative charged surface: 215.556	Volume: 288.75
Hydrophobic surface: 462.03	Hydrophilic surface: 105.626

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.