MMsINC Database Search


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MMsINC code: MMs03572540

Type: Neutral
Formula: C₂₆H₃₀N₄

SMILES:

[nH]1c2cc(ccc2nc1C1CCCCC1)-c1cc2[nH]c(nc2cc1)C1CCCCC1

InChI:

InChI=1/C26H30N4/c1-3-7-17(8-4-1)25-27-21-13-11-19(15-23(21)29-25)20-12-14-22-24(16-20)30-26(28-22)18-9-5-2-6-10-18/h11-18H,1-10H2,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0254 kcal/mol

Physical Properties
Molecular Weight: 398.554 g/mol	logS: -8.32956	SlogP: 7.2016	Reactive groups: 0

Topological Properties
Globularity: 0.0226585	Sterimol/B1: 3.15931	Sterimol/B2: 3.33589	Sterimol/B3: 3.94731
Sterimol/B4: 6.58029	Sterimol/L: 23.5043

Surface and Volume Properties
Accessible surface: 711.999	Positive charged surface: 484.703	Negative charged surface: 216.225	Volume: 404.5
Hydrophobic surface: 636.642	Hydrophilic surface: 75.357

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.