MMsINC Database Search


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

MMsINC code: MMs03883747

Type: Ionized
Formula: C₁₈H₂₅N₂+

SMILES:

[NH2+](Cc1ccc(N(CC)CC)cc1)Cc1ccccc1

InChI:

InChI=1/C18H24N2/c1-3-20(4-2)18-12-10-17(11-13-18)15-19-14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6545 kcal/mol

Physical Properties
Molecular Weight: 269.412 g/mol	logS: -3.45072	SlogP: 3.3292	Reactive groups: 0

Topological Properties
Globularity: 0.0881262	Sterimol/B1: 2.22264	Sterimol/B2: 3.58687	Sterimol/B3: 4.73086
Sterimol/B4: 6.71413	Sterimol/L: 16.3517

Surface and Volume Properties
Accessible surface: 581.538	Positive charged surface: 403.083	Negative charged surface: 178.455	Volume: 308.75
Hydrophobic surface: 498.948	Hydrophilic surface: 82.59

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

MMs03883746
PUBCHEM-ZINC06869703