MMsINC Database Search


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

MMsINC code: MMs00579530

Type: Ionized
Formula: C₂₄H₂₇N₂O₂+

SMILES:

O(CCNC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H26N2O2/c27-24(25-16-17-28-23-14-8-3-9-15-23)20-26(18-21-10-4-1-5-11-21)19-22-12-6-2-7-13-22/h1-15H,16-20H2,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9752 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.01713	SlogP: 2.9997	Reactive groups: 0

Topological Properties
Globularity: 0.10819	Sterimol/B1: 2.42932	Sterimol/B2: 3.35278	Sterimol/B3: 4.78381
Sterimol/B4: 9.95101	Sterimol/L: 18.0926

Surface and Volume Properties
Accessible surface: 700.643	Positive charged surface: 456.461	Negative charged surface: 244.182	Volume: 397.75
Hydrophobic surface: 654.334	Hydrophilic surface: 46.309

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:

MMs00579529
CHEMBLOCK-ZINC04783872