MMsINC Database Search


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MMsINC code: MMs02623311

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C24H18N2O4/c1-16-22(24(27)30-15-17-8-7-11-19(14-17)26(28)29)20-12-5-6-13-21(20)25-23(16)18-9-3-2-4-10-18/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.905 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -7.46893	SlogP: 5.74182	Reactive groups: 0

Topological Properties
Globularity: 0.0716017	Sterimol/B1: 3.39251	Sterimol/B2: 3.85585	Sterimol/B3: 5.01237
Sterimol/B4: 8.73587	Sterimol/L: 18.1766

Surface and Volume Properties
Accessible surface: 666.305	Positive charged surface: 314.009	Negative charged surface: 345.264	Volume: 371.375
Hydrophobic surface: 534.306	Hydrophilic surface: 131.999

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.