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MMsINC code: MMs02049992

Type: Neutral
Formula: C₂₁H₂₇N₄+

SMILES:

[nH+]1c2n(ncc2c(N(C)C2CCCCC2)cc1)-c1ccc(cc1C)C

InChI:

InChI=1/C21H26N4/c1-15-9-10-19(16(2)13-15)25-21-18(14-23-25)20(11-12-22-21)24(3)17-7-5-4-6-8-17/h9-14,17H,4-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8683 kcal/mol

Physical Properties
Molecular Weight: 335.475 g/mol	logS: -5.37294	SlogP: 4.22534	Reactive groups: 0

Topological Properties
Globularity: 0.0430588	Sterimol/B1: 3.70402	Sterimol/B2: 3.84518	Sterimol/B3: 4.0375
Sterimol/B4: 5.54463	Sterimol/L: 18.8195

Surface and Volume Properties
Accessible surface: 609.831	Positive charged surface: 465.982	Negative charged surface: 139.949	Volume: 357.125
Hydrophobic surface: 569.49	Hydrophilic surface: 40.341

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

MMs02049993
IFLAB-ZINC04375789