MMsINC Database Search


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MMsINC code: MMs02708605

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O=C(N(Cc1ccccc1)c1cc(ccc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C21H18N2O3/c1-16-7-5-11-19(13-16)22(15-17-8-3-2-4-9-17)21(24)18-10-6-12-20(14-18)23(25)26/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.972 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -6.28093	SlogP: 5.01662	Reactive groups: 0

Topological Properties
Globularity: 0.138589	Sterimol/B1: 2.49283	Sterimol/B2: 2.99124	Sterimol/B3: 5.23545
Sterimol/B4: 9.09684	Sterimol/L: 15.2199

Surface and Volume Properties
Accessible surface: 586.759	Positive charged surface: 294.403	Negative charged surface: 292.357	Volume: 328.25
Hydrophobic surface: 471.399	Hydrophilic surface: 115.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.