MMsINC Database Search


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

MMsINC code: MMs00135081

Type: Ionized
Formula: C₁₈H₂₅N₃O+2

SMILES:

O(C)c1ccccc1C[NH+]1CC[NH+](CC1)Cc1cccnc1

InChI:

InChI=1/C18H23N3O/c1-22-18-7-3-2-6-17(18)15-21-11-9-20(10-12-21)14-16-5-4-8-19-13-16/h2-8,13H,9-12,14-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.644 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -1.81442	SlogP: 0.1066	Reactive groups: 0

Topological Properties
Globularity: 0.122446	Sterimol/B1: 2.13378	Sterimol/B2: 2.32066	Sterimol/B3: 5.48458
Sterimol/B4: 7.62854	Sterimol/L: 15.2315

Surface and Volume Properties
Accessible surface: 577.781	Positive charged surface: 461.495	Negative charged surface: 116.285	Volume: 320.75
Hydrophobic surface: 518.561	Hydrophilic surface: 59.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00135080
ASINEX-ZINC00445208