MMsINC Database Search


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MMsINC code: MMs00679173

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1NC(=O)NC(=O)C1=Cc1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17N3O3/c1-14-16(12-18-20(26)23-22(28)24-21(18)27)13-19(15-8-4-2-5-9-15)25(14)17-10-6-3-7-11-17/h2-13H,1H3,(H2,23,24,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.816 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.68076	SlogP: 3.20212	Reactive groups: 0

Topological Properties
Globularity: 0.0757089	Sterimol/B1: 2.00769	Sterimol/B2: 3.11199	Sterimol/B3: 4.14001
Sterimol/B4: 9.60843	Sterimol/L: 15.662

Surface and Volume Properties
Accessible surface: 592.466	Positive charged surface: 335.607	Negative charged surface: 256.86	Volume: 344.375
Hydrophobic surface: 409.292	Hydrophilic surface: 183.174

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.