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MMsINC code: MMs03056838

Type: Ionized
Formula: C₂₄H₂₆NO+

SMILES:

O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1ccc(cc1C)C

InChI:

InChI=1/C24H25NO/c1-17-8-10-22(18(2)14-17)24-23-11-9-21(15-20(23)12-13-25-24)26-16-19-6-4-3-5-7-19/h3-11,14-15,24-25H,12-13,16H2,1-2H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2664 kcal/mol

Physical Properties
Molecular Weight: 344.478 g/mol	logS: -5.81888	SlogP: 4.45321	Reactive groups: 0

Topological Properties
Globularity: 0.0868549	Sterimol/B1: 2.21615	Sterimol/B2: 2.87762	Sterimol/B3: 5.39734
Sterimol/B4: 9.21557	Sterimol/L: 18.6157

Surface and Volume Properties
Accessible surface: 655.297	Positive charged surface: 429.709	Negative charged surface: 225.588	Volume: 371.375
Hydrophobic surface: 615.147	Hydrophilic surface: 40.15

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

MMs03056837
PUBCHEM-ZINC03722746