MMsINC Database Search


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

MMsINC code: MMs03925785

Type: Ionized
Formula: C₁₂H₂₂N₂+2

SMILES:

[NH+](Cc1ccc(cc1)C[NH+](C)C)(C)C

InChI:

InChI=1/C12H20N2/c1-13(2)9-11-5-7-12(8-6-11)10-14(3)4/h5-8H,9-10H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5714 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -1.079	SlogP: -0.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0758846	Sterimol/B1: 2.85939	Sterimol/B2: 2.97066	Sterimol/B3: 3.86595
Sterimol/B4: 4.43609	Sterimol/L: 14.4462

Surface and Volume Properties
Accessible surface: 458.979	Positive charged surface: 408.124	Negative charged surface: 50.8547	Volume: 233.25
Hydrophobic surface: 347.889	Hydrophilic surface: 111.09

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

MMs03925784
SIAL-ZINC04798137