MMsINC Database Search


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MMsINC code: MMs00086489

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccc(N2C(=O)C(NCc3cccnc3)CC2=O)cc1

InChI:

InChI=1/C17H17N3O3/c1-23-14-6-4-13(5-7-14)20-16(21)9-15(17(20)22)19-11-12-3-2-8-18-10-12/h2-8,10,15,19H,9,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6084 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.22613	SlogP: 1.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0345912	Sterimol/B1: 2.89829	Sterimol/B2: 3.37208	Sterimol/B3: 3.80344
Sterimol/B4: 5.97147	Sterimol/L: 18.3945

Surface and Volume Properties
Accessible surface: 566.543	Positive charged surface: 382.257	Negative charged surface: 184.287	Volume: 294.125
Hydrophobic surface: 456.372	Hydrophilic surface: 110.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.