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MMsINC code: MMs03307368

Type: Ionized
Formula: C₂₃H₃₂NO+

SMILES:

Oc1cc(ccc1)C1(C[NH+](CCC1C)CCc1ccccc1)CCC

InChI:

InChI=1/C23H31NO/c1-3-14-23(21-10-7-11-22(25)17-21)18-24(15-12-19(23)2)16-13-20-8-5-4-6-9-20/h4-11,17,19,25H,3,12-16,18H2,1-2H3/p+1/t19-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1243 kcal/mol

Physical Properties
Molecular Weight: 338.515 g/mol	logS: -4.9352	SlogP: 3.59747	Reactive groups: 0

Topological Properties
Globularity: 0.164687	Sterimol/B1: 2.4616	Sterimol/B2: 2.67552	Sterimol/B3: 7.14052
Sterimol/B4: 8.69325	Sterimol/L: 17.9277

Surface and Volume Properties
Accessible surface: 641.1	Positive charged surface: 435.156	Negative charged surface: 205.944	Volume: 377.125
Hydrophobic surface: 542.576	Hydrophilic surface: 98.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03307367
PUBCHEM-ZINC05561340