MMsINC Database Search


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

ASINEX-ZINC04909192

MMsINC code: MMs00402926

Type: Ionized
Formula: C₂₅H₂₈N₃O₂+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1C

InChI:

InChI=1/C25H27N3O2/c1-18-7-2-4-10-21(18)25(30)26-20-13-15-28(16-14-20)17-24(29)27-23-12-6-9-19-8-3-5-11-22(19)23/h2-12,20H,13-17H2,1H3,(H,26,30)(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6144 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.30512	SlogP: 2.56402	Reactive groups: 0

Topological Properties
Globularity: 0.0360923	Sterimol/B1: 2.52858	Sterimol/B2: 2.68013	Sterimol/B3: 5.43338
Sterimol/B4: 7.03103	Sterimol/L: 22.1697

Surface and Volume Properties
Accessible surface: 726.502	Positive charged surface: 456.28	Negative charged surface: 259.629	Volume: 412.375
Hydrophobic surface: 645.493	Hydrophilic surface: 81.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00402925
ASINEX-ZINC04909192