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MMsINC code: MMs00986685

Type: Ionized
Formula: C₂₂H₃₄N₃O₃+

SMILES:

O(CCCC(=O)NCC[NH+](CCCC)CC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C22H33N3O3/c1-4-6-14-25(5-2)15-13-23-21(26)12-9-16-28-20-17-22(27)24(3)19-11-8-7-10-18(19)20/h7-8,10-11,17H,4-6,9,12-16H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6996 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -3.69678	SlogP: 1.6218	Reactive groups: 0

Topological Properties
Globularity: 0.0221742	Sterimol/B1: 2.30473	Sterimol/B2: 3.00036	Sterimol/B3: 4.42348
Sterimol/B4: 8.06882	Sterimol/L: 22.5207

Surface and Volume Properties
Accessible surface: 770.524	Positive charged surface: 577.414	Negative charged surface: 193.11	Volume: 411.625
Hydrophobic surface: 616.901	Hydrophilic surface: 153.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00986684
CHEMDIV-ZINC05067735