MMsINC Database Search


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MMsINC code: MMs01058953

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C23H20N4O3/c1-15-26-19-3-2-10-24-23(19)27(15)18-7-4-16(5-8-18)12-22(28)25-13-17-6-9-20-21(11-17)30-14-29-20/h2-11H,12-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.979 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -5.42426	SlogP: 3.58289	Reactive groups: 0

Topological Properties
Globularity: 0.0348274	Sterimol/B1: 1.969	Sterimol/B2: 3.43808	Sterimol/B3: 4.23452
Sterimol/B4: 8.37781	Sterimol/L: 21.77

Surface and Volume Properties
Accessible surface: 696.733	Positive charged surface: 464.687	Negative charged surface: 232.046	Volume: 376.5
Hydrophobic surface: 558.439	Hydrophilic surface: 138.294

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.