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MMsINC code: MMs00047188

Type: Tautomer
Formula: C₁₉H₂₉N₄+3

SMILES:

[nH+]1ccccc1NC(C[NH+]1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C19H26N4/c1-17(21-19-9-5-6-10-20-19)15-22-11-13-23(14-12-22)16-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,20,21)/p+3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.746 kcal/mol

Physical Properties
Molecular Weight: 313.469 g/mol	logS: -2.20102	SlogP: -0.4489	Reactive groups: 0

Topological Properties
Globularity: 0.113529	Sterimol/B1: 2.36523	Sterimol/B2: 2.43716	Sterimol/B3: 5.69559
Sterimol/B4: 7.5141	Sterimol/L: 16.1844

Surface and Volume Properties
Accessible surface: 621.34	Positive charged surface: 474.584	Negative charged surface: 146.756	Volume: 348
Hydrophobic surface: 503.024	Hydrophilic surface: 118.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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:

MMs00047187
APOLLO-ZINC00163484