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MMsINC code: MMs00638416

Type: Ionized
Formula: C₂₃H₂₅N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C23H24N2O2/c1-27-22-8-4-7-21(16-22)23(26)25-13-11-24(12-14-25)17-18-9-10-19-5-2-3-6-20(19)15-18/h2-10,15-16H,11-14,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.129 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -5.14352	SlogP: 2.6557	Reactive groups: 0

Topological Properties
Globularity: 0.0870572	Sterimol/B1: 2.29443	Sterimol/B2: 3.02112	Sterimol/B3: 5.13307
Sterimol/B4: 8.69576	Sterimol/L: 17.5551

Surface and Volume Properties
Accessible surface: 661.211	Positive charged surface: 449.493	Negative charged surface: 200.68	Volume: 373.5
Hydrophobic surface: 598.9	Hydrophilic surface: 62.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00638415
CHEMBRIDGE-ZINC00659043