MMsINC Database Search


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

CHEMDIV-ZINC05454131

MMsINC code: MMs00996174

Type: Ionized
Formula: C₂₅H₂₅N₄O₂+

SMILES:

O(CC(=O)Nc1cc2nc3n(CC[NH+](C3)Cc3ccccc3)c2cc1)c1ccccc1

InChI:

InChI=1/C25H24N4O2/c30-25(18-31-21-9-5-2-6-10-21)26-20-11-12-23-22(15-20)27-24-17-28(13-14-29(23)24)16-19-7-3-1-4-8-19/h1-12,15H,13-14,16-18H2,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5085 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.501 g/mol	logS: -5.34102	SlogP: 3.4517	Reactive groups: 0

Topological Properties
Globularity: 0.0201014	Sterimol/B1: 2.41683	Sterimol/B2: 3.32637	Sterimol/B3: 4.39398
Sterimol/B4: 8.40326	Sterimol/L: 22.9323

Surface and Volume Properties
Accessible surface: 730.862	Positive charged surface: 463.909	Negative charged surface: 266.954	Volume: 413.5
Hydrophobic surface: 630.269	Hydrophilic surface: 100.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00996173
CHEMDIV-ZINC05454131