MMsINC Database Search


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MMsINC code: MMs00918652

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CCCC)c1cc(ccc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C17H20N2O2/c1-3-4-11-21-15-9-6-8-14(12-15)17(20)19-16-10-5-7-13(2)18-16/h5-10,12H,3-4,11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0347 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.81596	SlogP: 3.82122	Reactive groups: 0

Topological Properties
Globularity: 0.00776788	Sterimol/B1: 2.426	Sterimol/B2: 2.42687	Sterimol/B3: 3.42339
Sterimol/B4: 6.54907	Sterimol/L: 19.4569

Surface and Volume Properties
Accessible surface: 577.935	Positive charged surface: 378.335	Negative charged surface: 199.6	Volume: 291.25
Hydrophobic surface: 496.401	Hydrophilic surface: 81.534

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.