MMsINC Database Search


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

MMsINC code: MMs03042597

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(C)c1c(cccc1OC)-c1[nH]c2c(c1CCCC[NH3+])c(cc(c2)C)C

InChI:

InChI=1/C22H28N2O2/c1-14-12-15(2)20-16(8-5-6-11-23)21(24-18(20)13-14)17-9-7-10-19(25-3)22(17)26-4/h7,9-10,12-13,24H,5-6,8,11,23H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7629 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -5.2241	SlogP: 4.03351	Reactive groups: 0

Topological Properties
Globularity: 0.150307	Sterimol/B1: 3.17536	Sterimol/B2: 4.34725	Sterimol/B3: 5.18915
Sterimol/B4: 9.21657	Sterimol/L: 16.0735

Surface and Volume Properties
Accessible surface: 663.598	Positive charged surface: 516.132	Negative charged surface: 142.888	Volume: 374.875
Hydrophobic surface: 557.803	Hydrophilic surface: 105.795

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:

MMs03042596
PUBCHEM-ZINC03688240