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MMsINC code: MMs02255237

Type: Tautomer
Formula: C₁₂H₂₁N₃+2

SMILES:

[nH+]1ccccc1NCC[NH+]1CCCCC1

InChI:

InChI=1/C12H19N3/c1-4-9-15(10-5-1)11-8-14-12-6-2-3-7-13-12/h2-3,6-7H,1,4-5,8-11H2,(H,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6951 kcal/mol

Physical Properties
Molecular Weight: 207.321 g/mol	logS: -0.83772	SlogP: -0.0186	Reactive groups: 0

Topological Properties
Globularity: 0.0413938	Sterimol/B1: 2.52733	Sterimol/B2: 2.89487	Sterimol/B3: 3.69388
Sterimol/B4: 5.04457	Sterimol/L: 15.2617

Surface and Volume Properties
Accessible surface: 461.964	Positive charged surface: 385.133	Negative charged surface: 76.8313	Volume: 231.625
Hydrophobic surface: 366.097	Hydrophilic surface: 95.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs02255236
NCID-ZINC01602369