MMsINC Database Search


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MMsINC code: MMs01020326

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C23H22N4O2/c1-15-13-19(23(28)24-14-17-9-7-8-12-20(17)29-3)21-16(2)26-27(22(21)25-15)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.915 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.95558	SlogP: 4.24234	Reactive groups: 0

Topological Properties
Globularity: 0.0591144	Sterimol/B1: 2.00188	Sterimol/B2: 3.90526	Sterimol/B3: 4.3067
Sterimol/B4: 8.98957	Sterimol/L: 19.1027

Surface and Volume Properties
Accessible surface: 680.961	Positive charged surface: 431.358	Negative charged surface: 243.949	Volume: 379.5
Hydrophobic surface: 632.017	Hydrophilic surface: 48.944

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.