MMsINC Database Search


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MMsINC code: MMs00091515

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1nc(cc(n1)C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H19N3O2/c1-10-5-11(2)7-14(6-10)21-9-15(20)19-16-17-12(3)8-13(4)18-16/h5-8H,9H2,1-4H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8204 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.51091	SlogP: 2.72778	Reactive groups: 0

Topological Properties
Globularity: 0.00881914	Sterimol/B1: 2.11719	Sterimol/B2: 2.51237	Sterimol/B3: 2.51541
Sterimol/B4: 7.42942	Sterimol/L: 17.3431

Surface and Volume Properties
Accessible surface: 578.116	Positive charged surface: 380.09	Negative charged surface: 198.026	Volume: 288.25
Hydrophobic surface: 492.526	Hydrophilic surface: 85.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.