MMsINC Database Search


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

MMsINC code: MMs00046444

Type: Neutral
Formula: C₁₂H₂₁N₃

SMILES:

n1(CCN2CCNCC2)c(ccc1C)C

InChI:

InChI=1/C12H21N3/c1-11-3-4-12(2)15(11)10-9-14-7-5-13-6-8-14/h3-4,13H,5-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6073 kcal/mol

Physical Properties
Molecular Weight: 207.321 g/mol	logS: -0.16256	SlogP: 1.27654	Reactive groups: 0

Topological Properties
Globularity: 0.099232	Sterimol/B1: 2.22955	Sterimol/B2: 3.13504	Sterimol/B3: 3.60857
Sterimol/B4: 7.14097	Sterimol/L: 12.9038

Surface and Volume Properties
Accessible surface: 445.784	Positive charged surface: 346.201	Negative charged surface: 99.5822	Volume: 229.875
Hydrophobic surface: 406.829	Hydrophilic surface: 38.955

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

Ions/Tautomers related molecules

MMs00046446
APOLLO-ZINC00161924