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MMsINC code: MMs03042013

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O(CC)c1cc2c([nH]c(-c3c4ncccc4ccc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C23H25N3O/c1-2-27-17-11-12-21-20(15-17)18(9-3-4-13-24)23(26-21)19-10-5-7-16-8-6-14-25-22(16)19/h5-8,10-12,14-15,26H,2-4,9,13,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4218 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -5.14163	SlogP: 4.34637	Reactive groups: 0

Topological Properties
Globularity: 0.13365	Sterimol/B1: 4.38552	Sterimol/B2: 5.48865	Sterimol/B3: 5.58076
Sterimol/B4: 6.54446	Sterimol/L: 17.3964

Surface and Volume Properties
Accessible surface: 683.807	Positive charged surface: 500.266	Negative charged surface: 173.354	Volume: 374.375
Hydrophobic surface: 547.306	Hydrophilic surface: 136.501

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:

MMs03042012
PUBCHEM-ZINC03687379