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IBS-ZINC04041298

MMsINC code: MMs01876912

Type: Ionized
Formula: C₂₃H₂₆N₃O₅+

SMILES:

O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(OC)cc2)=C(O)C1=O)c1ncccc1

InChI:

InChI=1/C23H25N3O5/c1-30-17-7-5-16(6-8-17)21(27)19-20(18-4-2-3-9-24-18)26(23(29)22(19)28)11-10-25-12-14-31-15-13-25/h2-9,20,28H,10-15H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.154 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -2.97274	SlogP: 0.6791	Reactive groups: 1

Topological Properties
Globularity: 0.0589192	Sterimol/B1: 3.31016	Sterimol/B2: 3.94256	Sterimol/B3: 4.03805
Sterimol/B4: 7.86516	Sterimol/L: 20.459

Surface and Volume Properties
Accessible surface: 709.904	Positive charged surface: 523.995	Negative charged surface: 185.909	Volume: 406.375
Hydrophobic surface: 565.18	Hydrophilic surface: 144.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01876907
IBS-ZINC04041298