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MMsINC code: MMs02547365

Type: Tautomer
Formula: C₂₄H₂₇N₄+3

SMILES:

[nH+]1c2n(C=CC=C2)c(C[NH+]2CC[NH2+]CC2)c1-c1ccc(cc1)-c1ccccc
1

InChI:

InChI=1/C24H24N4/c1-2-6-19(7-3-1)20-9-11-21(12-10-20)24-22(18-27-16-13-25-14-17-27)28-15-5-4-8-23(28)26-24/h1-12,15,25H,13-14,16-18H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.751 kcal/mol

Physical Properties
Molecular Weight: 371.508 g/mol	logS: -5.30426	SlogP: 1.362	Reactive groups: 0

Topological Properties
Globularity: 0.090112	Sterimol/B1: 3.77915	Sterimol/B2: 3.94025	Sterimol/B3: 6.09651
Sterimol/B4: 6.66678	Sterimol/L: 17.9521

Surface and Volume Properties
Accessible surface: 666.272	Positive charged surface: 483.472	Negative charged surface: 178.921	Volume: 392
Hydrophobic surface: 547.238	Hydrophilic surface: 119.034

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

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Parent related molecule:

MMs02547364
OAKWOOD-ZINC02599620