MMsINC Database Search


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MMsINC code: MMs01832987

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(c1cc(NC(=O)C)ccc1)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C23H19N3O4/c1-14(27)24-15-7-5-8-16(13-15)30-23-17-9-3-4-11-19(17)25-22(26-23)18-10-6-12-20(29-2)21(18)28/h3-13,28H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.51 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -6.81193	SlogP: 4.7617	Reactive groups: 0

Topological Properties
Globularity: 0.0317593	Sterimol/B1: 2.85078	Sterimol/B2: 3.34926	Sterimol/B3: 7.31032
Sterimol/B4: 8.37351	Sterimol/L: 16.6722

Surface and Volume Properties
Accessible surface: 665.517	Positive charged surface: 424.083	Negative charged surface: 231.407	Volume: 370.375
Hydrophobic surface: 553.797	Hydrophilic surface: 111.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.