MMsINC Database Search


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MMsINC code: MMs02698628

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cnc(nc1C)-c1ccccc1)C

InChI:

InChI=1/C20H17N3O3/c1-13-16(12-21-18(22-13)14-8-4-3-5-9-14)19(24)23-17-11-7-6-10-15(17)20(25)26-2/h3-12H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.964 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.63851	SlogP: 3.49092	Reactive groups: 0

Topological Properties
Globularity: 0.0171188	Sterimol/B1: 2.09736	Sterimol/B2: 2.23089	Sterimol/B3: 3.38661
Sterimol/B4: 9.23954	Sterimol/L: 18.1289

Surface and Volume Properties
Accessible surface: 605.011	Positive charged surface: 393.636	Negative charged surface: 206.356	Volume: 329.25
Hydrophobic surface: 539.57	Hydrophilic surface: 65.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.