MMsINC Database Search


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MMsINC code: MMs01372667

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

O(C(=O)c1cn(nc1-c1cccnc1)-c1ccccc1)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C24H19N3O3/c1-17(23(28)18-9-4-2-5-10-18)30-24(29)21-16-27(20-12-6-3-7-13-20)26-22(21)19-11-8-14-25-15-19/h2-17H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.219 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -5.48402	SlogP: 4.3625	Reactive groups: 0

Topological Properties
Globularity: 0.0386782	Sterimol/B1: 2.05984	Sterimol/B2: 5.20198	Sterimol/B3: 6.52376
Sterimol/B4: 7.95659	Sterimol/L: 18.881

Surface and Volume Properties
Accessible surface: 686.553	Positive charged surface: 374.991	Negative charged surface: 311.562	Volume: 381.25
Hydrophobic surface: 573.217	Hydrophilic surface: 113.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.