MMsINC Database Search


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MMsINC code: MMs00800531

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2c(nc1-c1ccncc1)cc(NC(=O)c1cccc(C)c1OC)cc2

InChI:

InChI=1/C21H17N3O3/c1-13-4-3-5-16(19(13)26-2)20(25)23-15-6-7-18-17(12-15)24-21(27-18)14-8-10-22-11-9-14/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.986 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.62325	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.0305566	Sterimol/B1: 2.7975	Sterimol/B2: 2.88122	Sterimol/B3: 3.90429
Sterimol/B4: 7.1443	Sterimol/L: 19.1378

Surface and Volume Properties
Accessible surface: 627.37	Positive charged surface: 420.25	Negative charged surface: 207.12	Volume: 338.25
Hydrophobic surface: 543.062	Hydrophilic surface: 84.308

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.