MMsINC Database Search


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MMsINC code: MMs01077358

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H18N2O5/c1-29-22(26)18-12-17(13-19(14-18)24(27)28)21(25)23-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1604 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -6.23877	SlogP: 3.9963	Reactive groups: 0

Topological Properties
Globularity: 0.115127	Sterimol/B1: 3.38041	Sterimol/B2: 5.10348	Sterimol/B3: 5.57709
Sterimol/B4: 6.10775	Sterimol/L: 17.2664

Surface and Volume Properties
Accessible surface: 656.261	Positive charged surface: 340.659	Negative charged surface: 315.603	Volume: 360.625
Hydrophobic surface: 503.891	Hydrophilic surface: 152.37

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.