MMsINC Database Search


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MMsINC code: MMs00507804

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O=C(c1cc(C)c(cc1)C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)ccc1

InChI:

InChI=1/C23H20N2O4/c1-14-7-9-18(11-16(14)3)22(26)17-5-4-6-20(12-17)24-23(27)19-10-8-15(2)21(13-19)25(28)29/h4-13H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.548 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -7.32622	SlogP: 5.00336	Reactive groups: 0

Topological Properties
Globularity: 0.0352696	Sterimol/B1: 1.969	Sterimol/B2: 3.09306	Sterimol/B3: 3.94426
Sterimol/B4: 11.1406	Sterimol/L: 16.9445

Surface and Volume Properties
Accessible surface: 641.977	Positive charged surface: 324.286	Negative charged surface: 317.69	Volume: 365.75
Hydrophobic surface: 510.291	Hydrophilic surface: 131.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.