MMsINC Database Search


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MMsINC code: MMs00351687

Type: Ionized
Formula: C₂₂H₃₉N₃O₃+2

SMILES:

O(C)c1cc(ccc1OC)C[NH+]1CCC(CC1)C(=O)NCC(C[NH+](C)C)(C)C

InChI:

InChI=1/C22H37N3O3/c1-22(2,16-24(3)4)15-23-21(26)18-9-11-25(12-10-18)14-17-7-8-19(27-5)20(13-17)28-6/h7-8,13,18H,9-12,14-16H2,1-6H3,(H,23,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4667 kcal/mol

Physical Properties
Molecular Weight: 393.572 g/mol	logS: -2.29294	SlogP: 0.052	Reactive groups: 0

Topological Properties
Globularity: 0.0963653	Sterimol/B1: 3.98553	Sterimol/B2: 4.37804	Sterimol/B3: 5.31642
Sterimol/B4: 6.71859	Sterimol/L: 19.0282

Surface and Volume Properties
Accessible surface: 723.608	Positive charged surface: 626.663	Negative charged surface: 96.9451	Volume: 427.5
Hydrophobic surface: 583.539	Hydrophilic surface: 140.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00351686
ASINEX-ZINC04552750