MMsINC Database Search


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MMsINC code: MMs02319095

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

OC(C(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O4/c24-20(16-9-5-2-6-10-16)19(15-7-3-1-4-8-15)22-21(25)17-11-13-18(14-12-17)23(26)27/h1-14,19-20,24H,(H,22,25)/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.461 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.6545	SlogP: 3.9905	Reactive groups: 0

Topological Properties
Globularity: 0.0968009	Sterimol/B1: 2.50305	Sterimol/B2: 3.85572	Sterimol/B3: 4.11906
Sterimol/B4: 8.44681	Sterimol/L: 17.9724

Surface and Volume Properties
Accessible surface: 599.125	Positive charged surface: 290.344	Negative charged surface: 308.781	Volume: 338
Hydrophobic surface: 458.818	Hydrophilic surface: 140.307

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.