MMsINC Database Search


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MMsINC code: MMs03359956

Type: Neutral
Formula: C₂₄H₁₇N₃

SMILES:

n1c2c(nc(C)c1-c1nc3c(cccc3)c(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C24H17N3/c1-16-24(27-22-14-8-7-13-21(22)25-16)23-15-19(17-9-3-2-4-10-17)18-11-5-6-12-20(18)26-23/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.608 kcal/mol

Physical Properties
Molecular Weight: 347.421 g/mol	logS: -6.37637	SlogP: 5.82042	Reactive groups: 0

Topological Properties
Globularity: 0.0407004	Sterimol/B1: 2.64863	Sterimol/B2: 3.39276	Sterimol/B3: 3.93802
Sterimol/B4: 8.6469	Sterimol/L: 15.943

Surface and Volume Properties
Accessible surface: 602.096	Positive charged surface: 335.384	Negative charged surface: 258.632	Volume: 346.125
Hydrophobic surface: 551.318	Hydrophilic surface: 50.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.