MMsINC Database Search


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MMsINC code: MMs00537071

Type: Neutral
Formula: C₂₅H₁₈N₂O₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)c1ccc(cc1)\C=N\c1cc([N+](=O)[O-])c(c
c1)C

InChI:

InChI=1/C25H18N2O4/c1-17-9-12-20(15-24(17)27(29)30)26-16-18-10-13-21(14-11-18)31-25(28)23-8-4-6-19-5-2-3-7-22(19)23/h2-16H,1H3/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.339 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -8.25226	SlogP: 6.02622	Reactive groups: 0

Topological Properties
Globularity: 0.0242952	Sterimol/B1: 3.72202	Sterimol/B2: 4.09356	Sterimol/B3: 4.23287
Sterimol/B4: 5.80802	Sterimol/L: 21.7996

Surface and Volume Properties
Accessible surface: 710.517	Positive charged surface: 353.078	Negative charged surface: 345.215	Volume: 384.75
Hydrophobic surface: 599.748	Hydrophilic surface: 110.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.