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MMsINC code: MMs03115485

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O(c1ccc(N(CCC[NH3+])C(=O)Nc2ccc(cc2)C)cc1)c1ccccc1

InChI:

InChI=1/C23H25N3O2/c1-18-8-10-19(11-9-18)25-23(27)26(17-5-16-24)20-12-14-22(15-13-20)28-21-6-3-2-4-7-21/h2-4,6-15H,5,16-17,24H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1581 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.27143	SlogP: 4.45782	Reactive groups: 0

Topological Properties
Globularity: 0.0450823	Sterimol/B1: 2.25885	Sterimol/B2: 3.46368	Sterimol/B3: 3.57092
Sterimol/B4: 11.329	Sterimol/L: 18.7785

Surface and Volume Properties
Accessible surface: 709.577	Positive charged surface: 465.248	Negative charged surface: 244.329	Volume: 391.125
Hydrophobic surface: 598.848	Hydrophilic surface: 110.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03115484
PUBCHEM-ZINC04346411