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IFLAB-ZINC04339805

MMsINC code: MMs02044029

Type: Ionized
Formula: C₂₃H₂₇N₂O₄+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)CCO)C(=O)/C/1=C/c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O4/c1-16-2-4-17(5-3-16)14-21-22(28)18-6-7-20(27)19(23(18)29-21)15-25-10-8-24(9-11-25)12-13-26/h2-7,14,26-27H,8-13,15H2,1H3/p+1/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5928 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -4.35171	SlogP: 1.27602	Reactive groups: 1

Topological Properties
Globularity: 0.0927057	Sterimol/B1: 2.09942	Sterimol/B2: 3.79205	Sterimol/B3: 4.39427
Sterimol/B4: 11.0089	Sterimol/L: 16.7294

Surface and Volume Properties
Accessible surface: 691.933	Positive charged surface: 493.694	Negative charged surface: 198.238	Volume: 389.375
Hydrophobic surface: 564.146	Hydrophilic surface: 127.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02044028
IFLAB-ZINC04339805