MMsINC Database Search


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MMsINC code: MMs00673378

Type: Neutral
Formula: C₂₃H₁₆N₂O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H16N2O4/c26-23(29-15-16-10-12-18(13-11-16)25(27)28)20-14-22(17-6-2-1-3-7-17)24-21-9-5-4-8-19(20)21/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.973 kcal/mol

Physical Properties
Molecular Weight: 384.391 g/mol	logS: -7.30846	SlogP: 5.4334	Reactive groups: 0

Topological Properties
Globularity: 0.039605	Sterimol/B1: 2.56528	Sterimol/B2: 3.66224	Sterimol/B3: 3.69087
Sterimol/B4: 11.5475	Sterimol/L: 16.8123

Surface and Volume Properties
Accessible surface: 663.375	Positive charged surface: 310.674	Negative charged surface: 341.63	Volume: 355.375
Hydrophobic surface: 526.943	Hydrophilic surface: 136.432

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.