MMsINC Database Search


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MMsINC code: MMs03837284

Type: Neutral
Formula: C₂₂H₁₆N₄O₄

SMILES:

O(C)c1cc(N2C(=O)\C(=C\c3cnc(nc3)-c3ccccc3)\C(=O)NC2=O)ccc1

InChI:

InChI=1/C22H16N4O4/c1-30-17-9-5-8-16(11-17)26-21(28)18(20(27)25-22(26)29)10-14-12-23-19(24-13-14)15-6-3-2-4-7-15/h2-13H,1H3,(H,25,27,29)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.293 kcal/mol

Physical Properties
Molecular Weight: 400.394 g/mol	logS: -6.16787	SlogP: 2.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0697099	Sterimol/B1: 2.0727	Sterimol/B2: 2.38381	Sterimol/B3: 5.24359
Sterimol/B4: 10.9143	Sterimol/L: 16.2227

Surface and Volume Properties
Accessible surface: 651.716	Positive charged surface: 409.623	Negative charged surface: 236.991	Volume: 361.25
Hydrophobic surface: 498.268	Hydrophilic surface: 153.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.