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MMsINC code: MMs01769863

Type: Neutral
Formula: C₂₆H₂₅N₆+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C26H24N6/c1-2-10-22(11-3-1)32-26-24(17-29-32)25(27-19-28-26)31-15-13-30(14-16-31)18-21-9-6-8-20-7-4-5-12-23(20)21/h1-12,17,19H,13-16,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.403 kcal/mol

Physical Properties
Molecular Weight: 421.528 g/mol	logS: -6.95962	SlogP: 3.1402	Reactive groups: 0

Topological Properties
Globularity: 0.0492906	Sterimol/B1: 3.72641	Sterimol/B2: 4.57122	Sterimol/B3: 4.68819
Sterimol/B4: 6.302	Sterimol/L: 20.6942

Surface and Volume Properties
Accessible surface: 706.458	Positive charged surface: 463.887	Negative charged surface: 229.8	Volume: 420.625
Hydrophobic surface: 621.253	Hydrophilic surface: 85.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01769864
IBS-ZINC01467978