MMsINC Database Search


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

MMsINC code: MMs01282774

Type: Ionized
Formula: C₂₅H₂₈N₃O₂+

SMILES:

Oc1ccccc1N1CC[NH+](CC1)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27N3O2/c29-23-14-8-7-13-22(23)28-17-15-27(16-18-28)19-24(30)26-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25,29H,15-19H2,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.5 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -4.68105	SlogP: 2.0984	Reactive groups: 0

Topological Properties
Globularity: 0.0594907	Sterimol/B1: 2.40546	Sterimol/B2: 3.52984	Sterimol/B3: 4.17917
Sterimol/B4: 9.69943	Sterimol/L: 18.6738

Surface and Volume Properties
Accessible surface: 721.468	Positive charged surface: 460.456	Negative charged surface: 261.012	Volume: 413.75
Hydrophobic surface: 633.214	Hydrophilic surface: 88.254

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:

MMs01282773
ENAMINE-ZINC02661929