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MMsINC code: MMs01661596

Type: Ionized
Formula: C₂₃H₃₃N₂O₂+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1cc(C(C)C)c(cc1O)C

InChI:

InChI=1/C23H32N2O2/c1-5-27-23-9-7-6-8-21(23)25-12-10-24(11-13-25)16-19-15-20(17(2)3)18(4)14-22(19)26/h6-9,14-15,17,26H,5,10-13,16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.8 kcal/mol

Physical Properties
Molecular Weight: 369.529 g/mol	logS: -5.09645	SlogP: 3.39422	Reactive groups: 0

Topological Properties
Globularity: 0.0877269	Sterimol/B1: 2.39632	Sterimol/B2: 3.29118	Sterimol/B3: 5.13746
Sterimol/B4: 8.38319	Sterimol/L: 17.5541

Surface and Volume Properties
Accessible surface: 683.722	Positive charged surface: 512.679	Negative charged surface: 171.043	Volume: 397.375
Hydrophobic surface: 574.373	Hydrophilic surface: 109.349

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

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Parent related molecule:

MMs01661595
ENAMINE-ZINC06319337