MMsINC Database Search


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MMsINC code: MMs00412512

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6279 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.4571	SlogP: 3.0283	Reactive groups: 0

Topological Properties
Globularity: 0.0546891	Sterimol/B1: 2.69443	Sterimol/B2: 3.5064	Sterimol/B3: 4.06066
Sterimol/B4: 8.59542	Sterimol/L: 18.3118

Surface and Volume Properties
Accessible surface: 631.994	Positive charged surface: 360.135	Negative charged surface: 271.859	Volume: 333.25
Hydrophobic surface: 546.481	Hydrophilic surface: 85.513

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.