MMsINC Database Search


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MMsINC code: MMs02614240

Type: Neutral
Formula: C₂₈H₂₂N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NCc1ccccc1)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C28H22N4/c1-4-10-21(11-5-1)18-30-27-17-26(31-28(32-27)23-14-8-3-9-15-23)25-16-24(19-29-20-25)22-12-6-2-7-13-22/h1-17,19-20H,18H2,(H,30,31,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.818 kcal/mol

Physical Properties
Molecular Weight: 414.512 g/mol	logS: -8.41244	SlogP: 6.7511	Reactive groups: 0

Topological Properties
Globularity: 0.0210263	Sterimol/B1: 3.61749	Sterimol/B2: 3.61768	Sterimol/B3: 4.1862
Sterimol/B4: 9.98963	Sterimol/L: 20.9709

Surface and Volume Properties
Accessible surface: 734.357	Positive charged surface: 402.786	Negative charged surface: 309.662	Volume: 421.25
Hydrophobic surface: 659.824	Hydrophilic surface: 74.533

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.