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MMsINC code: MMs01177331

Type: Neutral
Formula: C₂₂H₃₂N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCN(Cc1n(ccc1)C)C(=O)COCc1ccccc1

InChI:

InChI=1/C22H31N3O3/c1-23-10-5-9-21(23)17-25(12-6-11-24-13-15-27-16-14-24)22(26)19-28-18-20-7-3-2-4-8-20/h2-5,7-10H,6,11-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5141 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -2.19246	SlogP: 1.7677	Reactive groups: 0

Topological Properties
Globularity: 0.099685	Sterimol/B1: 2.22416	Sterimol/B2: 2.99834	Sterimol/B3: 5.84376
Sterimol/B4: 11.9239	Sterimol/L: 17.0947

Surface and Volume Properties
Accessible surface: 739.725	Positive charged surface: 546.183	Negative charged surface: 193.542	Volume: 407.5
Hydrophobic surface: 638.126	Hydrophilic surface: 101.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01177332
COMGENEX-ZINC06669131