MMsINC Database Search


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MMsINC code: MMs00812188

Type: Neutral
Formula: C₂₃H₂₆N₄

SMILES:

n1c(cc(nc1C)N\N=C(\C)/c1ccc(cc1)CCCC)-c1ccccc1

InChI:

InChI=1/C23H26N4/c1-4-5-9-19-12-14-20(15-13-19)17(2)26-27-23-16-22(24-18(3)25-23)21-10-7-6-8-11-21/h6-8,10-16H,4-5,9H2,1-3H3,(H,24,25,27)/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8088 kcal/mol

Physical Properties
Molecular Weight: 358.489 g/mol	logS: -6.93424	SlogP: 5.63069	Reactive groups: 0

Topological Properties
Globularity: 0.0183936	Sterimol/B1: 2.10114	Sterimol/B2: 4.4897	Sterimol/B3: 4.65393
Sterimol/B4: 6.17551	Sterimol/L: 22.9262

Surface and Volume Properties
Accessible surface: 710.949	Positive charged surface: 442.075	Negative charged surface: 263.695	Volume: 380.875
Hydrophobic surface: 625.863	Hydrophilic surface: 85.086

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: 1

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Ions/Tautomers related molecules: no related molecules available.