MMsINC Database Search


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MMsINC code: MMs00404703

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C22H27N3O2/c1-16-5-4-6-21(17(16)2)25-13-11-24(12-14-25)15-22(27)23-20-9-7-19(8-10-20)18(3)26/h4-10H,11-15H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.923 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.27772	SlogP: 1.84964	Reactive groups: 0

Topological Properties
Globularity: 0.0583284	Sterimol/B1: 2.38469	Sterimol/B2: 2.80299	Sterimol/B3: 5.79349
Sterimol/B4: 6.05902	Sterimol/L: 21.2307

Surface and Volume Properties
Accessible surface: 672.082	Positive charged surface: 450.905	Negative charged surface: 221.177	Volume: 383.375
Hydrophobic surface: 561.089	Hydrophilic surface: 110.993

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

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Parent related molecule:

MMs00404702
ASINEX-ZINC04926415