MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC05338876

MMsINC code: MMs02452069

Type: Ionized
Formula: C₂₀H₂₀N₂O₄-2

SMILES:

O=C([O-])C(N\C(=N/C(Cc1ccccc1)C(=O)[O-])\C)Cc1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-14(21-17(19(23)24)12-15-8-4-2-5-9-15)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.109 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.03656	SlogP: -0.28326	Reactive groups: 0

Topological Properties
Globularity: 0.145327	Sterimol/B1: 2.18358	Sterimol/B2: 5.12327	Sterimol/B3: 5.8867
Sterimol/B4: 5.98504	Sterimol/L: 15.5386

Surface and Volume Properties
Accessible surface: 581.002	Positive charged surface: 292.73	Negative charged surface: 288.272	Volume: 343.875
Hydrophobic surface: 437.245	Hydrophilic surface: 143.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02452068
NCID-ZINC05338876