MMsINC Database Search


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MMsINC code: MMs02610241

Type: Neutral
Formula: C₂₂H₂₄N₄

SMILES:

n1c(cc(nc1C)N1CCCCC1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H24N4/c1-16-6-8-18(9-7-16)19-12-20(15-23-14-19)21-13-22(25-17(2)24-21)26-10-4-3-5-11-26/h6-9,12-15H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.377 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -5.31019	SlogP: 4.81274	Reactive groups: 0

Topological Properties
Globularity: 0.0139645	Sterimol/B1: 2.88349	Sterimol/B2: 3.30506	Sterimol/B3: 4.81638
Sterimol/B4: 5.71953	Sterimol/L: 19.8984

Surface and Volume Properties
Accessible surface: 644.415	Positive charged surface: 436.742	Negative charged surface: 191.742	Volume: 355.625
Hydrophobic surface: 586.581	Hydrophilic surface: 57.834

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.