MMsINC Database Search


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

MMsINC code: MMs00352858

Type: Tautomer
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH2+](C(C)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C14H22N2/c1-12(13-6-4-3-5-7-13)15-14-8-10-16(2)11-9-14/h3-7,12,14-15H,8-11H2,1-2H3/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6502 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -1.85408	SlogP: 0.0836	Reactive groups: 0

Topological Properties
Globularity: 0.17973	Sterimol/B1: 2.37973	Sterimol/B2: 3.13101	Sterimol/B3: 4.30164
Sterimol/B4: 7.33499	Sterimol/L: 12.6513

Surface and Volume Properties
Accessible surface: 477.312	Positive charged surface: 376.131	Negative charged surface: 101.181	Volume: 255.125
Hydrophobic surface: 396.629	Hydrophilic surface: 80.683

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

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:

MMs00352857
ASINEX-ZINC04569266