MMsINC Database Search


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MMsINC code: MMs03544436

Type: Neutral
Formula: C₂₆H₂₅N₄O+

SMILES:

O=C1N(C=Nc2c1cccc2)CCCC[n+]1c2c([nH]c1Cc1ccccc1)cccc2

InChI:

InChI=1/C26H24N4O/c31-26-21-12-4-5-13-22(21)27-19-29(26)16-8-9-17-30-24-15-7-6-14-23(24)28-25(30)18-20-10-2-1-3-11-20/h1-7,10-15,19H,8-9,16-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3855 kcal/mol

Physical Properties
Molecular Weight: 409.513 g/mol	logS: -6.10369	SlogP: 4.90857	Reactive groups: 0

Topological Properties
Globularity: 0.0602319	Sterimol/B1: 2.15303	Sterimol/B2: 2.25014	Sterimol/B3: 5.37914
Sterimol/B4: 10.7443	Sterimol/L: 19.1085

Surface and Volume Properties
Accessible surface: 708.96	Positive charged surface: 444.391	Negative charged surface: 264.569	Volume: 410.75
Hydrophobic surface: 606.077	Hydrophilic surface: 102.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules: no related molecules available.