MMsINC Database Search


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

MMsINC code: MMs02817970

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)-c1ccccc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C22H24N2O2/c25-22(26-16-15-23-13-7-2-8-14-23)21-17-18-9-5-6-12-20(18)24(21)19-10-3-1-4-11-19/h1,3-6,9-12,17H,2,7-8,13-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6834 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -4.55495	SlogP: 2.8561	Reactive groups: 0

Topological Properties
Globularity: 0.127415	Sterimol/B1: 2.5169	Sterimol/B2: 3.2446	Sterimol/B3: 5.37753
Sterimol/B4: 7.80294	Sterimol/L: 15.7649

Surface and Volume Properties
Accessible surface: 574.475	Positive charged surface: 383.315	Negative charged surface: 185.283	Volume: 357.25
Hydrophobic surface: 520.518	Hydrophilic surface: 53.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02817969
PUBCHEM-ZINC01654526