MMsINC Database Search


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

MMsINC code: MMs00395778

Type: Ionized
Formula: C₂₂H₂₅N₂+

SMILES:

[NH3+]CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2/c23-17-10-18-24-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,24H,10,17-18,23H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3932 kcal/mol

Physical Properties
Molecular Weight: 317.456 g/mol	logS: -4.52992	SlogP: 3.5116	Reactive groups: 0

Topological Properties
Globularity: 0.482632	Sterimol/B1: 2.44844	Sterimol/B2: 2.88316	Sterimol/B3: 8.3621
Sterimol/B4: 9.93385	Sterimol/L: 14.4337

Surface and Volume Properties
Accessible surface: 599.508	Positive charged surface: 406.122	Negative charged surface: 193.387	Volume: 351.375
Hydrophobic surface: 515.874	Hydrophilic surface: 83.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00395776
ASINEX-ZINC04891095