MMsINC Database Search


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MMsINC code: MMs01331149

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nc2n(nc(c2c(c1)C(OCC)=O)C)-c1ccccc1

InChI:

InChI=1/C23H21N3O3/c1-4-29-23(27)19-14-20(16-10-12-18(28-3)13-11-16)24-22-21(19)15(2)25-26(22)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.765 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.83228	SlogP: 4.58122	Reactive groups: 0

Topological Properties
Globularity: 0.0317546	Sterimol/B1: 2.53257	Sterimol/B2: 2.54024	Sterimol/B3: 3.77925
Sterimol/B4: 12.0633	Sterimol/L: 16.0124

Surface and Volume Properties
Accessible surface: 680.777	Positive charged surface: 424.134	Negative charged surface: 245.357	Volume: 374
Hydrophobic surface: 601.286	Hydrophilic surface: 79.491

Pharmacophoric Properties
Hydrogen bond donors: 0	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.