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MMsINC code: MMs03217292

Type: Ionized
Formula: C₁₈H₂₆N₆+2

SMILES:

[NH2+]=C(N)c1ccc(NCCCCNc2ccc(cc2)C(=[NH2+])N)cc1

InChI:

InChI=1/C18H24N6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10,23-24H,1-2,11-12H2,(H3,19,20)(H3,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7847 kcal/mol

Physical Properties
Molecular Weight: 326.448 g/mol	logS: -4.03266	SlogP: -1.0804	Reactive groups: 0

Topological Properties
Globularity: 0.0102061	Sterimol/B1: 2.34522	Sterimol/B2: 2.7227	Sterimol/B3: 2.92236
Sterimol/B4: 5.31056	Sterimol/L: 23.3403

Surface and Volume Properties
Accessible surface: 662.978	Positive charged surface: 498.105	Negative charged surface: 164.873	Volume: 344.25
Hydrophobic surface: 380.778	Hydrophilic surface: 282.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs03217291
PUBCHEM-ZINC05161830