MMsINC Database Search


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MMsINC code: MMs02610286

Type: Neutral
Formula: C₂₅H₂₂N₄

SMILES:

n1c(cc(nc1C)N1CCc2c(C1)cccc2)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C25H22N4/c1-18-27-24(23-13-22(15-26-16-23)19-7-3-2-4-8-19)14-25(28-18)29-12-11-20-9-5-6-10-21(20)17-29/h2-10,13-16H,11-12,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.869 kcal/mol

Physical Properties
Molecular Weight: 378.479 g/mol	logS: -6.03389	SlogP: 5.34309	Reactive groups: 0

Topological Properties
Globularity: 0.0166166	Sterimol/B1: 2.01925	Sterimol/B2: 2.58233	Sterimol/B3: 3.84471
Sterimol/B4: 8.84278	Sterimol/L: 20.7292

Surface and Volume Properties
Accessible surface: 668.622	Positive charged surface: 414.747	Negative charged surface: 237.663	Volume: 378.875
Hydrophobic surface: 612.793	Hydrophilic surface: 55.829

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.