MMsINC Database Search


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MMsINC code: MMs00682223

Type: Neutral
Formula: C₂₂H₁₆N₄O₃

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C/c1cnc(nc1)-c1ccccc1

InChI:

InChI=1/C22H16N4O3/c1-14-7-9-17(10-8-14)26-21(28)18(20(27)25-22(26)29)11-15-12-23-19(24-13-15)16-5-3-2-4-6-16/h2-13H,1H3,(H,25,27,29)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2533 kcal/mol

Physical Properties
Molecular Weight: 384.395 g/mol	logS: -6.59141	SlogP: 3.11842	Reactive groups: 0

Topological Properties
Globularity: 0.0312352	Sterimol/B1: 3.38119	Sterimol/B2: 4.0196	Sterimol/B3: 4.14485
Sterimol/B4: 4.44372	Sterimol/L: 21.5055

Surface and Volume Properties
Accessible surface: 637.719	Positive charged surface: 377.17	Negative charged surface: 254.595	Volume: 351
Hydrophobic surface: 495.569	Hydrophilic surface: 142.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.