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MMsINC code: MMs01725248

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(C(=O)C1(CC[NH+](CC1)CCc1ccc(N)cc1)c1ccccc1)CC

InChI:

InChI=1/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5763 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -3.88054	SlogP: 1.99107	Reactive groups: 0

Topological Properties
Globularity: 0.0614616	Sterimol/B1: 2.45019	Sterimol/B2: 3.48558	Sterimol/B3: 4.05309
Sterimol/B4: 9.32172	Sterimol/L: 19.2007

Surface and Volume Properties
Accessible surface: 659.323	Positive charged surface: 451.733	Negative charged surface: 207.59	Volume: 374.125
Hydrophobic surface: 533.009	Hydrophilic surface: 126.314

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

MMs01725247
FDA-ZINC00608179