MMsINC Database Search


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MMsINC code: MMs00171092

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H17N3O3/c1-13(25)22-15-8-10-16(11-9-15)23-19(26)12-24-18-7-3-5-14-4-2-6-17(20(14)18)21(24)27/h2-11H,12H2,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.353 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.68714	SlogP: 3.3971	Reactive groups: 0

Topological Properties
Globularity: 0.0974766	Sterimol/B1: 2.98171	Sterimol/B2: 3.41952	Sterimol/B3: 4.88689
Sterimol/B4: 6.23146	Sterimol/L: 18.3845

Surface and Volume Properties
Accessible surface: 619	Positive charged surface: 353.47	Negative charged surface: 255.235	Volume: 337.5
Hydrophobic surface: 484.797	Hydrophilic surface: 134.203

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.