MMsINC Database Search


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MMsINC code: MMs03475391

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O(C)c1ccc(N=Nc2cc(\C=N\c3ccc(cc3)C(OCC)=O)c(O)cc2)cc1

InChI:

InChI=1/C23H21N3O4/c1-3-30-23(28)16-4-6-18(7-5-16)24-15-17-14-20(10-13-22(17)27)26-25-19-8-11-21(29-2)12-9-19/h4-15,27H,3H2,1-2H3/b24-15+,26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.331 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.59979	SlogP: 5.7435	Reactive groups: 0

Topological Properties
Globularity: 0.0105235	Sterimol/B1: 2.22111	Sterimol/B2: 2.54597	Sterimol/B3: 3.79655
Sterimol/B4: 9.38728	Sterimol/L: 23.2095

Surface and Volume Properties
Accessible surface: 739.746	Positive charged surface: 472.822	Negative charged surface: 266.924	Volume: 386.25
Hydrophobic surface: 618.699	Hydrophilic surface: 121.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.