MMsINC Database Search


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

MMsINC code: MMs03213360

Type: Ionized
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+](C(CN1c2c(CCc3c1cccc3)cccc2)C)(C)C

InChI:

InChI=1/C19H24N2/c1-15(20(2)3)14-21-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)21/h4-11,15H,12-14H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.684 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.55576	SlogP: 2.45624	Reactive groups: 0

Topological Properties
Globularity: 0.210849	Sterimol/B1: 2.69448	Sterimol/B2: 4.84981	Sterimol/B3: 5.54295
Sterimol/B4: 7.56199	Sterimol/L: 13.2322

Surface and Volume Properties
Accessible surface: 534.117	Positive charged surface: 382.441	Negative charged surface: 151.676	Volume: 314
Hydrophobic surface: 471.544	Hydrophilic surface: 62.573

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

MMs03213359
PUBCHEM-ZINC05141711