MMsINC Database Search


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

MMsINC code: MMs00081035

Type: Neutral
Formula: C₁₈H₂₂N₃+

SMILES:

[NH+]1(CCN(\N=C\c2ccccc2)CC1)Cc1ccccc1

InChI:

InChI=1/C18H21N3/c1-3-7-17(8-4-1)15-19-21-13-11-20(12-14-21)16-18-9-5-2-6-10-18/h1-10,15H,11-14,16H2/p+1/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4574 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -3.04887	SlogP: 1.6876	Reactive groups: 0

Topological Properties
Globularity: 0.0620709	Sterimol/B1: 2.56425	Sterimol/B2: 3.56689	Sterimol/B3: 3.9385
Sterimol/B4: 5.42837	Sterimol/L: 18.4572

Surface and Volume Properties
Accessible surface: 576.564	Positive charged surface: 403.46	Negative charged surface: 173.104	Volume: 305.875
Hydrophobic surface: 540.801	Hydrophilic surface: 35.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs00081036
ASINEX-ZINC00135548