MMsINC Database Search


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MMsINC code: MMs01492075

Type: Neutral
Formula: C₂₃H₁₈N₄O₄

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1OC)\C=N\N1C(=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C23H18N4O4/c1-15-26-19-8-4-3-7-18(19)22(28)27(15)25-13-16-9-10-20(21(12-16)30-2)31-23(29)17-6-5-11-24-14-17/h3-14H,1-2H3/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143 kcal/mol

Physical Properties
Molecular Weight: 414.421 g/mol	logS: -5.00626	SlogP: 3.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0410991	Sterimol/B1: 2.18273	Sterimol/B2: 2.84575	Sterimol/B3: 4.69727
Sterimol/B4: 8.11386	Sterimol/L: 22.5453

Surface and Volume Properties
Accessible surface: 713.086	Positive charged surface: 460.379	Negative charged surface: 252.708	Volume: 382.375
Hydrophobic surface: 600.278	Hydrophilic surface: 112.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.