MMsINC Database Search


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

PUBCHEM-ZINC06475235

MMsINC code: MMs03755136

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)NC1C2CC[NH+](C1)CC2

InChI:

InChI=1/C21H24N2O2/c24-21(22-20-14-23-11-9-17(20)10-12-23)18-7-4-8-19(13-18)25-15-16-5-2-1-3-6-16/h1-8,13,17,20H,9-12,14-15H2,(H,22,24)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4117 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.00034	SlogP: 1.9389	Reactive groups: 0

Topological Properties
Globularity: 0.0460264	Sterimol/B1: 2.38562	Sterimol/B2: 3.55636	Sterimol/B3: 3.68699
Sterimol/B4: 7.07924	Sterimol/L: 19.3452

Surface and Volume Properties
Accessible surface: 630.619	Positive charged surface: 438.814	Negative charged surface: 191.805	Volume: 347
Hydrophobic surface: 546.138	Hydrophilic surface: 84.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03755135
PUBCHEM-ZINC06475235