MMsINC Database Search


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MMsINC code: MMs00114548

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H20N2O2/c1-13(2)15-3-5-16(6-4-15)21-12-17(20)19-11-14-7-9-18-10-8-14/h3-10,13H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5375 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.62195	SlogP: 3.1666	Reactive groups: 0

Topological Properties
Globularity: 0.0455353	Sterimol/B1: 2.3749	Sterimol/B2: 2.55734	Sterimol/B3: 4.87433
Sterimol/B4: 5.68908	Sterimol/L: 17.8183

Surface and Volume Properties
Accessible surface: 578.821	Positive charged surface: 399.349	Negative charged surface: 179.472	Volume: 293.25
Hydrophobic surface: 457.161	Hydrophilic surface: 121.66

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.