MMsINC Database Search


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MMsINC code: MMs00704825

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)C

InChI:

InChI=1/C17H17N3O3/c1-10-7-14-13(15(21)8-10)9-18-17(19-14)20-16(22)11-3-5-12(23-2)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(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)=56.3625 kcal/mol

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

Topological Properties
Globularity: 0.0100432	Sterimol/B1: 2.38249	Sterimol/B2: 2.75511	Sterimol/B3: 3.09604
Sterimol/B4: 6.62804	Sterimol/L: 18.6342

Surface and Volume Properties
Accessible surface: 558.459	Positive charged surface: 388.063	Negative charged surface: 170.396	Volume: 294.5
Hydrophobic surface: 413.871	Hydrophilic surface: 144.588

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.