MMsINC Database Search


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MMsINC code: MMs03210911

Type: Neutral
Formula: C₂₄H₂₆N₃+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)CCCCC

InChI:

InChI=1/C24H25N3/c1-2-3-7-14-27-23-16-19(26)11-13-21(23)20-12-10-18(25)15-22(20)24(27)17-8-5-4-6-9-17/h4-6,8-13,15-16,26H,2-3,7,14,25H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.402 kcal/mol

Physical Properties
Molecular Weight: 356.493 g/mol	logS: -7.11728	SlogP: 5.5685	Reactive groups: 0

Topological Properties
Globularity: 0.100975	Sterimol/B1: 2.5005	Sterimol/B2: 5.26692	Sterimol/B3: 6.55902
Sterimol/B4: 7.79917	Sterimol/L: 15.6302

Surface and Volume Properties
Accessible surface: 630.522	Positive charged surface: 419.334	Negative charged surface: 196.978	Volume: 370.25
Hydrophobic surface: 475.253	Hydrophilic surface: 155.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.