MMsINC Database Search


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MMsINC code: MMs00656829

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

O1c2c(C=C(c3cc(NC(=O)c4cccnc4)c(OC)cc3)C1=O)cccc2

InChI:

InChI=1/C22H16N2O4/c1-27-20-9-8-14(12-18(20)24-21(25)16-6-4-10-23-13-16)17-11-15-5-2-3-7-19(15)28-22(17)26/h2-13H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.788 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -5.31072	SlogP: 3.8021	Reactive groups: 0

Topological Properties
Globularity: 0.0536499	Sterimol/B1: 1.969	Sterimol/B2: 3.68168	Sterimol/B3: 4.32664
Sterimol/B4: 10.8035	Sterimol/L: 17.8282

Surface and Volume Properties
Accessible surface: 633.489	Positive charged surface: 402.827	Negative charged surface: 230.662	Volume: 343.25
Hydrophobic surface: 525.495	Hydrophilic surface: 107.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.