MMsINC Database Search


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MMsINC code: MMs00442478

Type: Neutral
Formula: C₂₄H₁₇N₃O₄

SMILES:

o1cc(cc1)-c1nc2cc(ccc2nc1-c1ccoc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C24H17N3O4/c1-29-19-5-3-18(4-6-19)25-24(28)15-2-7-20-21(12-15)27-23(17-9-11-31-14-17)22(26-20)16-8-10-30-13-16/h2-14H,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.239 kcal/mol

Physical Properties
Molecular Weight: 411.417 g/mol	logS: -6.69211	SlogP: 5.4107	Reactive groups: 0

Topological Properties
Globularity: 0.0102272	Sterimol/B1: 2.62522	Sterimol/B2: 3.29407	Sterimol/B3: 4.6697
Sterimol/B4: 6.25329	Sterimol/L: 21.1325

Surface and Volume Properties
Accessible surface: 676.692	Positive charged surface: 361.849	Negative charged surface: 314.844	Volume: 377
Hydrophobic surface: 559.672	Hydrophilic surface: 117.02

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.