MMsINC Database Search


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MMsINC code: MMs02119054

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O1CCN(CC1)c1ncc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H19N3O2/c1-13-2-4-14(5-3-13)17(21)19-15-6-7-16(18-12-15)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.426 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.1008	SlogP: 2.47892	Reactive groups: 0

Topological Properties
Globularity: 0.0215118	Sterimol/B1: 3.12346	Sterimol/B2: 3.24257	Sterimol/B3: 3.46202
Sterimol/B4: 4.00325	Sterimol/L: 18.4502

Surface and Volume Properties
Accessible surface: 557.957	Positive charged surface: 398.511	Negative charged surface: 159.446	Volume: 290.875
Hydrophobic surface: 483.139	Hydrophilic surface: 74.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.