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MMsINC code: MMs00888805

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CC)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C23H31NO2/c1-3-19-10-12-21(13-11-19)23(25,4-2)22(20-8-6-5-7-9-20)18-24-14-16-26-17-15-24/h5-13,22,25H,3-4,14-18H2,1-2H3/p+1/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.967 kcal/mol

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.54293	SlogP: 2.85697	Reactive groups: 0

Topological Properties
Globularity: 0.150998	Sterimol/B1: 3.77512	Sterimol/B2: 3.93571	Sterimol/B3: 3.95842
Sterimol/B4: 8.58672	Sterimol/L: 15.5409

Surface and Volume Properties
Accessible surface: 645.879	Positive charged surface: 477.164	Negative charged surface: 168.715	Volume: 387.25
Hydrophobic surface: 559.359	Hydrophilic surface: 86.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00888804
CHEMDIV-ZINC02907817