MMsINC Database Search


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MMsINC code: MMs02610723

Type: Neutral
Formula: C₂₄H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)N1CCc2c(C1)cccc2)-c1ccncc1

InChI:

InChI=1/C24H20N4/c1-2-7-20(8-3-1)24-26-22(19-10-13-25-14-11-19)16-23(27-24)28-15-12-18-6-4-5-9-21(18)17-28/h1-11,13-14,16H,12,15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.762 kcal/mol

Physical Properties
Molecular Weight: 364.452 g/mol	logS: -6.30088	SlogP: 5.03467	Reactive groups: 0

Topological Properties
Globularity: 0.0313287	Sterimol/B1: 2.62029	Sterimol/B2: 2.70679	Sterimol/B3: 3.99208
Sterimol/B4: 11.8467	Sterimol/L: 16.5564

Surface and Volume Properties
Accessible surface: 635.883	Positive charged surface: 387.778	Negative charged surface: 237.035	Volume: 362.375
Hydrophobic surface: 584.455	Hydrophilic surface: 51.428

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.