MMsINC Database Search


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MMsINC code: MMs01048435

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1nc(c2cc(ccc12)C)CNC(=O)NCc1ccccc1

InChI:

InChI=1/C17H17N3O2/c1-12-7-8-16-14(9-12)15(20-22-16)11-19-17(21)18-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.329 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.26	SlogP: 3.66842	Reactive groups: 1

Topological Properties
Globularity: 0.0730203	Sterimol/B1: 2.25017	Sterimol/B2: 3.22927	Sterimol/B3: 4.55403
Sterimol/B4: 7.32756	Sterimol/L: 16.4365

Surface and Volume Properties
Accessible surface: 570.892	Positive charged surface: 333.932	Negative charged surface: 232.462	Volume: 289.375
Hydrophobic surface: 464.514	Hydrophilic surface: 106.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.