MMsINC Database Search


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MMsINC code: MMs02296805

Type: Neutral
Formula: C₂₄H₁₉N₅

SMILES:

n1c2c(nc(-n3nc(cc3N)-c3ccc(cc3)C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C24H19N5/c1-16-11-13-17(14-12-16)21-15-22(25)29(28-21)24-23(18-7-3-2-4-8-18)26-19-9-5-6-10-20(19)27-24/h2-15H,25H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.789 kcal/mol

Physical Properties
Molecular Weight: 377.451 g/mol	logS: -6.44567	SlogP: 5.04012	Reactive groups: 0

Topological Properties
Globularity: 0.0824859	Sterimol/B1: 2.52026	Sterimol/B2: 4.83538	Sterimol/B3: 5.40958
Sterimol/B4: 6.49087	Sterimol/L: 18.3443

Surface and Volume Properties
Accessible surface: 634.737	Positive charged surface: 371.846	Negative charged surface: 260.477	Volume: 372.5
Hydrophobic surface: 536.407	Hydrophilic surface: 98.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.