MMsINC Database Search


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MMsINC code: MMs01665346

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(c1ccc(NC(=O)C(Oc2ncnc3c2cccc3)C)cc1)c1ccccc1

InChI:

InChI=1/C23H19N3O3/c1-16(28-23-20-9-5-6-10-21(20)24-15-25-23)22(27)26-17-11-13-19(14-12-17)29-18-7-3-2-4-8-18/h2-16H,1H3,(H,26,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.564 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -6.60241	SlogP: 4.8281	Reactive groups: 0

Topological Properties
Globularity: 0.0329559	Sterimol/B1: 2.1814	Sterimol/B2: 3.01413	Sterimol/B3: 5.14145
Sterimol/B4: 7.58512	Sterimol/L: 20.161

Surface and Volume Properties
Accessible surface: 676.755	Positive charged surface: 398.779	Negative charged surface: 272.665	Volume: 366.25
Hydrophobic surface: 556.062	Hydrophilic surface: 120.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.