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MMsINC code: MMs00779451

Type: Ionized
Formula: C₂₂H₂₈N₃O₃+

SMILES:

O(C(=O)c1cc(NC(=O)c2ccccc2C)c(N2CC[NH+](CC2)CC)cc1)C

InChI:

InChI=1/C22H27N3O3/c1-4-24-11-13-25(14-12-24)20-10-9-17(22(27)28-3)15-19(20)23-21(26)18-8-6-5-7-16(18)2/h5-10,15H,4,11-14H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.499 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.48748	SlogP: 1.75872	Reactive groups: 0

Topological Properties
Globularity: 0.0949853	Sterimol/B1: 2.35088	Sterimol/B2: 3.93129	Sterimol/B3: 3.9585
Sterimol/B4: 10.0026	Sterimol/L: 17.3039

Surface and Volume Properties
Accessible surface: 669.042	Positive charged surface: 483.498	Negative charged surface: 185.543	Volume: 389
Hydrophobic surface: 549.279	Hydrophilic surface: 119.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00779450
CHEMBRIDGE-ZINC04711704