MMsINC Database Search


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MMsINC code: MMs02947102

Type: Neutral
Formula: C₂₆H₂₃N₃O₄

SMILES:

O(C(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccc([N+](=O)[O
-])c1C

InChI:

InChI=1/C26H23N3O4/c1-16(2)33-19-9-6-8-18(14-19)24-15-21(20-10-4-5-11-23(20)27-24)26(30)28-22-12-7-13-25(17(22)3)29(31)32/h4-16H,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.641 kcal/mol

Physical Properties
Molecular Weight: 441.487 g/mol	logS: -7.99409	SlogP: 6.15792	Reactive groups: 0

Topological Properties
Globularity: 0.0165471	Sterimol/B1: 2.68594	Sterimol/B2: 3.47441	Sterimol/B3: 3.93462
Sterimol/B4: 11.0021	Sterimol/L: 19.8207

Surface and Volume Properties
Accessible surface: 731.026	Positive charged surface: 378.06	Negative charged surface: 340.459	Volume: 415.25
Hydrophobic surface: 567.644	Hydrophilic surface: 163.382

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