MMsINC Database Search


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MMsINC code: MMs00340366

Type: Ionized
Formula: C₁₂H₂₂N₃+

SMILES:

[NH+](CCNCc1ncccc1)(CC)CC

InChI:

InChI=1/C12H21N3/c1-3-15(4-2)10-9-13-11-12-7-5-6-8-14-12/h5-8,13H,3-4,9-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4359 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -0.54808	SlogP: 0.3623	Reactive groups: 0

Topological Properties
Globularity: 0.0617975	Sterimol/B1: 2.52072	Sterimol/B2: 2.6754	Sterimol/B3: 3.95662
Sterimol/B4: 6.3257	Sterimol/L: 15.21

Surface and Volume Properties
Accessible surface: 489.67	Positive charged surface: 380.389	Negative charged surface: 109.281	Volume: 240.875
Hydrophobic surface: 396.451	Hydrophilic surface: 93.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00340364
ASINEX-ZINC04478335