MMsINC Database Search


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MMsINC code: MMs01848990

Type: Neutral
Formula: C₂₃H₁₇N₃O₅

SMILES:

O(C)c1cc2[n+]([O-])c(C(=O)c3ccccc3)c(nc2cc1)COC(=O)c1cccnc1

InChI:

InChI=1/C23H17N3O5/c1-30-17-9-10-18-20(12-17)26(29)21(22(27)15-6-3-2-4-7-15)19(25-18)14-31-23(28)16-8-5-11-24-13-16/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.08 kcal/mol

Physical Properties
Molecular Weight: 415.405 g/mol	logS: -4.33789	SlogP: 3.1262	Reactive groups: 0

Topological Properties
Globularity: 0.077001	Sterimol/B1: 3.66799	Sterimol/B2: 3.70488	Sterimol/B3: 3.862
Sterimol/B4: 10.4168	Sterimol/L: 18.4116

Surface and Volume Properties
Accessible surface: 687.933	Positive charged surface: 417.758	Negative charged surface: 270.174	Volume: 374.625
Hydrophobic surface: 553.932	Hydrophilic surface: 134.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.