MMsINC Database Search


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

MMsINC code: MMs00821064

Type: Neutral
Formula: C₁₉H₂₅N₃+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)C\C(=C/c1ccccc1)\C

InChI:

InChI=1/C19H23N3/c1-17(15-18-7-3-2-4-8-18)16-21-11-13-22(14-12-21)19-9-5-6-10-20-19/h2-10,15H,11-14,16H2,1H3/p+2/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.207 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -2.65403	SlogP: 1.3091	Reactive groups: 0

Topological Properties
Globularity: 0.0548341	Sterimol/B1: 2.2881	Sterimol/B2: 2.87108	Sterimol/B3: 4.44317
Sterimol/B4: 6.29736	Sterimol/L: 18.2302

Surface and Volume Properties
Accessible surface: 588.514	Positive charged surface: 432.689	Negative charged surface: 155.824	Volume: 322.625
Hydrophobic surface: 512.396	Hydrophilic surface: 76.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

Ions/Tautomers related molecules

MMs00821065
CHEMBRIDGE-ZINC04988960