MMsINC Database Search


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MMsINC code: MMs03244538

Type: Neutral
Formula: C₂₂H₁₅N₃

SMILES:

n1c2c(nc3n(c(cc13)-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H15N3/c1-3-9-16(10-4-1)21-15-20-22(25(21)17-11-5-2-6-12-17)24-19-14-8-7-13-18(19)23-20/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.099 kcal/mol

Physical Properties
Molecular Weight: 321.383 g/mol	logS: -6.76545	SlogP: 5.2407	Reactive groups: 0

Topological Properties
Globularity: 0.0447593	Sterimol/B1: 3.12745	Sterimol/B2: 3.46854	Sterimol/B3: 3.85516
Sterimol/B4: 7.96751	Sterimol/L: 16.0826

Surface and Volume Properties
Accessible surface: 563.063	Positive charged surface: 313.258	Negative charged surface: 249.804	Volume: 316.5
Hydrophobic surface: 512.802	Hydrophilic surface: 50.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.