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MMsINC code: MMs01988547

Type: Ionized
Formula: C₂₄H₂₇N₂O₃+

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C24H26N2O3/c1-3-26(4-2)15-16-29-24(28)19-9-12-20(13-10-19)25-17-22-21-8-6-5-7-18(21)11-14-23(22)27/h5-14,17,27H,3-4,15-16H2,1-2H3/p+1/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8433 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -5.7352	SlogP: 3.3775	Reactive groups: 0

Topological Properties
Globularity: 0.0926159	Sterimol/B1: 2.18169	Sterimol/B2: 3.66136	Sterimol/B3: 6.40494
Sterimol/B4: 7.2883	Sterimol/L: 18.8355

Surface and Volume Properties
Accessible surface: 697.574	Positive charged surface: 440.263	Negative charged surface: 246.911	Volume: 400.625
Hydrophobic surface: 565.117	Hydrophilic surface: 132.457

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

search links for this molecule:

Parent related molecule:

MMs01988546
IFLAB-ZINC02451368