MMsINC Database Search


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MMsINC code: MMs00323237

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)C

InChI:

InChI=1/C17H17N3O3/c1-10-6-14-13(15(21)7-10)9-18-17(19-14)20-16(22)11-4-3-5-12(8-11)23-2/h3-5,8-10H,6-7H2,1-2H3,(H,18,19,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.199 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.15046	SlogP: 2.50247	Reactive groups: 0

Topological Properties
Globularity: 0.00959408	Sterimol/B1: 2.74985	Sterimol/B2: 3.02459	Sterimol/B3: 3.09794
Sterimol/B4: 6.13868	Sterimol/L: 18.9844

Surface and Volume Properties
Accessible surface: 559.702	Positive charged surface: 386.839	Negative charged surface: 172.863	Volume: 290.375
Hydrophobic surface: 415.106	Hydrophilic surface: 144.596

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.