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MMsINC code: MMs00227577

Type: Ionized
Formula: C₂₂H₂₉N₃O₂+2

SMILES:

O(C)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H27N3O2/c1-26-21-8-7-17(13-22(21)27-2)15-24-9-11-25(12-10-24)16-18-14-23-20-6-4-3-5-19(18)20/h3-8,13-14,23H,9-12,15-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.646 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -3.41284	SlogP: 1.2015	Reactive groups: 0

Topological Properties
Globularity: 0.111266	Sterimol/B1: 3.22804	Sterimol/B2: 4.86474	Sterimol/B3: 5.86625
Sterimol/B4: 5.93975	Sterimol/L: 18.3312

Surface and Volume Properties
Accessible surface: 683.344	Positive charged surface: 532.903	Negative charged surface: 146.193	Volume: 382.25
Hydrophobic surface: 587.817	Hydrophilic surface: 95.527

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

MMs00227576
ASINEX-ZINC00998468