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MMsINC code: MMs02402111

Type: Ionized
Formula: C₂₃H₂₆N₃O₃+

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccc(cc2)C(OCC[NH+](CC)CC)=O)cc1

InChI:

InChI=1/C23H25N3O3/c1-3-26(4-2)15-16-29-23(28)17-9-11-18(12-10-17)24-25-21-13-14-22(27)20-8-6-5-7-19(20)21/h5-14,27H,3-4,15-16H2,1-2H3/p+1/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7069 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -5.70326	SlogP: 4.0423	Reactive groups: 0

Topological Properties
Globularity: 0.0410129	Sterimol/B1: 2.37428	Sterimol/B2: 5.14394	Sterimol/B3: 5.42179
Sterimol/B4: 5.51946	Sterimol/L: 19.8417

Surface and Volume Properties
Accessible surface: 711.274	Positive charged surface: 428.915	Negative charged surface: 271.26	Volume: 396.25
Hydrophobic surface: 576.375	Hydrophilic surface: 134.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02402110
NCID-ZINC04769349