MMsINC Database Search


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MMsINC code: MMs00906654

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C23H17N3O3/c27-23(25-13-15-8-9-21-22(11-15)29-14-28-21)17-12-20(19-7-3-4-10-24-19)26-18-6-2-1-5-16(17)18/h1-12H,13-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.583 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -4.94839	SlogP: 4.2219	Reactive groups: 0

Topological Properties
Globularity: 0.0461122	Sterimol/B1: 2.56047	Sterimol/B2: 3.37912	Sterimol/B3: 4.2317
Sterimol/B4: 11.4629	Sterimol/L: 16.9963

Surface and Volume Properties
Accessible surface: 654.2	Positive charged surface: 401.521	Negative charged surface: 247.143	Volume: 358.25
Hydrophobic surface: 530.999	Hydrophilic surface: 123.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.