MMsINC Database Search


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MMsINC code: MMs03233637

Type: Neutral
Formula: C₂₄H₁₇N₃

SMILES:

[nH]1c2c(nc1-c1nc(cc(c1)-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C24H17N3/c1-3-9-17(10-4-1)19-15-22(18-11-5-2-6-12-18)25-23(16-19)24-26-20-13-7-8-14-21(20)27-24/h1-16H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3242 kcal/mol

Physical Properties
Molecular Weight: 347.421 g/mol	logS: -8.02246	SlogP: 5.9589	Reactive groups: 0

Topological Properties
Globularity: 5.63653e-07	Sterimol/B1: 2.10247	Sterimol/B2: 2.10278	Sterimol/B3: 2.55171
Sterimol/B4: 12.2495	Sterimol/L: 16.134

Surface and Volume Properties
Accessible surface: 629.115	Positive charged surface: 307.478	Negative charged surface: 305.03	Volume: 350.125
Hydrophobic surface: 576.87	Hydrophilic surface: 52.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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.