MMsINC Database Search


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

MMsINC code: MMs00255243

Type: Ionized
Formula: C₂₀H₃₀N₃O₂+

SMILES:

O(CCCC)c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8109 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.05331	SlogP: 2.0682	Reactive groups: 0

Topological Properties
Globularity: 0.0297023	Sterimol/B1: 2.51391	Sterimol/B2: 3.21096	Sterimol/B3: 4.01097
Sterimol/B4: 10.576	Sterimol/L: 19.0901

Surface and Volume Properties
Accessible surface: 684.579	Positive charged surface: 503.787	Negative charged surface: 175.051	Volume: 371.75
Hydrophobic surface: 548.781	Hydrophilic surface: 135.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00255242
ASINEX-ZINC01530939