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MMsINC code: MMs01796580

Type: Ionized
Formula: C₂₁H₂₅N₂O₄+

SMILES:

O=C1N(C(=O)C=C1)c1ccc(cc1)C(OCC1C2[NH+](CCC1)CCCC2)=O

InChI:

InChI=1/C21H24N2O4/c24-19-10-11-20(25)23(19)17-8-6-15(7-9-17)21(26)27-14-16-4-3-13-22-12-2-1-5-18(16)22/h6-11,16,18H,1-5,12-14H2/p+1/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1624 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -4.16104	SlogP: 1.1202	Reactive groups: 1

Topological Properties
Globularity: 0.0305928	Sterimol/B1: 2.52989	Sterimol/B2: 2.78866	Sterimol/B3: 4.15015
Sterimol/B4: 6.76916	Sterimol/L: 20.1881

Surface and Volume Properties
Accessible surface: 628.764	Positive charged surface: 417.157	Negative charged surface: 211.607	Volume: 359.375
Hydrophobic surface: 492.506	Hydrophilic surface: 136.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01796579
IBS-ZINC02154756