MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02318428

Type: Ionized
Formula: C₁₂H₂₀N₃+

SMILES:

[NH+](CCCNC(=N)c1ccccc1)(C)C

InChI:

InChI=1/C12H19N3/c1-15(2)10-6-9-14-12(13)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H2,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8235 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -1.80704	SlogP: 0.13617	Reactive groups: 0

Topological Properties
Globularity: 0.0382119	Sterimol/B1: 2.51781	Sterimol/B2: 3.06276	Sterimol/B3: 3.3388
Sterimol/B4: 5.22196	Sterimol/L: 15.6521

Surface and Volume Properties
Accessible surface: 481.141	Positive charged surface: 373.375	Negative charged surface: 107.766	Volume: 233.375
Hydrophobic surface: 363.803	Hydrophilic surface: 117.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02318426
NCID-ZINC01685208