MMsINC Database Search


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MMsINC code: MMs00391107

Type: Neutral
Formula: C₂₆H₃₀N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1nnnn1Cc1ccccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H28N6/c1-4-10-22(11-5-1)20-32-25(27-28-29-32)21-30-16-18-31(19-17-30)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.81 kcal/mol

Physical Properties
Molecular Weight: 426.568 g/mol	logS: -4.23439	SlogP: 1.4227	Reactive groups: 0

Topological Properties
Globularity: 0.193226	Sterimol/B1: 2.668	Sterimol/B2: 3.84416	Sterimol/B3: 6.77016
Sterimol/B4: 7.87543	Sterimol/L: 14.7253

Surface and Volume Properties
Accessible surface: 681.586	Positive charged surface: 422.872	Negative charged surface: 224.851	Volume: 443.875
Hydrophobic surface: 609.725	Hydrophilic surface: 71.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs00391109
ASINEX-ZINC04873229