MMsINC Database Search


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

MMsINC code: MMs03297160

Type: Ionized
Formula: C₁₇H₃₀N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C(CC)CC)Cc1cc(ccc1)C

InChI:

InChI=1/C17H28N2/c1-4-17(5-2)19-11-9-18(10-12-19)14-16-8-6-7-15(3)13-16/h6-8,13,17H,4-5,9-12,14H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6965 kcal/mol

Physical Properties
Molecular Weight: 262.441 g/mol	logS: -2.78616	SlogP: 0.73342	Reactive groups: 0

Topological Properties
Globularity: 0.105089	Sterimol/B1: 2.40667	Sterimol/B2: 3.02528	Sterimol/B3: 4.75812
Sterimol/B4: 7.2167	Sterimol/L: 15.0291

Surface and Volume Properties
Accessible surface: 552.986	Positive charged surface: 422.343	Negative charged surface: 130.643	Volume: 308.875
Hydrophobic surface: 485.358	Hydrophilic surface: 67.628

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:

MMs03297159
PUBCHEM-ZINC05524454