MMsINC Database Search


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MMsINC code: MMs00571675

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2c1cc(cc2)C(=O)Nc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C20H16N4O3/c1-23-17-8-7-13(10-15(17)19(26)24(2)20(23)27)18(25)22-14-9-12-5-3-4-6-16(12)21-11-14/h3-11H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6224 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.28445	SlogP: 3.1289	Reactive groups: 0

Topological Properties
Globularity: 0.0112231	Sterimol/B1: 2.22214	Sterimol/B2: 2.55272	Sterimol/B3: 3.23127
Sterimol/B4: 7.13617	Sterimol/L: 18.8411

Surface and Volume Properties
Accessible surface: 591.557	Positive charged surface: 386.355	Negative charged surface: 200.311	Volume: 328
Hydrophobic surface: 463.092	Hydrophilic surface: 128.465

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.