MMsINC Database Search


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MMsINC code: MMs00396277

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCc1cccnc1

InChI:

InChI=1/C20H17N3O3/c24-19(16-7-2-1-3-8-16)23-18(12-17-9-5-11-26-17)20(25)22-14-15-6-4-10-21-13-15/h1-13H,14H2,(H,22,25)(H,23,24)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0244 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.30418	SlogP: 3.0283	Reactive groups: 0

Topological Properties
Globularity: 0.0536032	Sterimol/B1: 2.73369	Sterimol/B2: 3.40649	Sterimol/B3: 3.74338
Sterimol/B4: 8.58956	Sterimol/L: 18.2958

Surface and Volume Properties
Accessible surface: 627.112	Positive charged surface: 368.705	Negative charged surface: 258.407	Volume: 331.875
Hydrophobic surface: 539.198	Hydrophilic surface: 87.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.