MMsINC Database Search


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MMsINC code: MMs00194933

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C24H18N2O4/c27-21-14-13-16-7-4-5-12-20(16)22(21)23(18-10-6-11-19(15-18)26(29)30)25-24(28)17-8-2-1-3-9-17/h1-15,23,27H,(H,25,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.486 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -7.37297	SlogP: 5.0685	Reactive groups: 0

Topological Properties
Globularity: 0.236972	Sterimol/B1: 3.651	Sterimol/B2: 4.44576	Sterimol/B3: 5.1697
Sterimol/B4: 8.72665	Sterimol/L: 15.5184

Surface and Volume Properties
Accessible surface: 640.132	Positive charged surface: 291.391	Negative charged surface: 337.895	Volume: 365.75
Hydrophobic surface: 507.536	Hydrophilic surface: 132.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.