MMsINC Database Search


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MMsINC code: MMs03495837

Type: Ionized
Formula: C₂₂H₃₃N₃O₃+2

SMILES:

O(C(C[NH+](C)C)C)c1ncccc1C(=O)c1ccc(OC(C[NH+](C)C)C)cc1

InChI:

InChI=1/C22H31N3O3/c1-16(14-24(3)4)27-19-11-9-18(10-12-19)21(26)20-8-7-13-23-22(20)28-17(2)15-25(5)6/h7-13,16-17H,14-15H2,1-6H3/p+2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3168 kcal/mol

Physical Properties
Molecular Weight: 387.524 g/mol	logS: -3.01299	SlogP: 0.1362	Reactive groups: 0

Topological Properties
Globularity: 0.0846763	Sterimol/B1: 2.18141	Sterimol/B2: 4.7878	Sterimol/B3: 6.63534
Sterimol/B4: 6.70261	Sterimol/L: 18.642

Surface and Volume Properties
Accessible surface: 711.158	Positive charged surface: 585.756	Negative charged surface: 125.402	Volume: 407
Hydrophobic surface: 561.456	Hydrophilic surface: 149.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs03495836
PUBCHEM-ZINC06020701