MMsINC Database Search


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MMsINC code: MMs00161952

Type: Ionized
Formula: C₂₂H₂₉N₂O₄+

SMILES:

O(C)c1cccc(OC)c1C(=O)N1CC[NH+](CC1)Cc1ccc(OCC)cc1

InChI:

InChI=1/C22H28N2O4/c1-4-28-18-10-8-17(9-11-18)16-23-12-14-24(15-13-23)22(25)21-19(26-2)6-5-7-20(21)27-3/h5-11H,4,12-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.771 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -3.69361	SlogP: 1.9098	Reactive groups: 0

Topological Properties
Globularity: 0.13695	Sterimol/B1: 3.48033	Sterimol/B2: 3.76093	Sterimol/B3: 6.92086
Sterimol/B4: 6.96554	Sterimol/L: 18.976

Surface and Volume Properties
Accessible surface: 698.535	Positive charged surface: 541.237	Negative charged surface: 157.298	Volume: 392
Hydrophobic surface: 618.435	Hydrophilic surface: 80.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00161951
ASINEX-ZINC00783035