MMsINC Database Search


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MMsINC code: MMs00281771

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CCCC)c1cc(ccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H20N2O2/c1-2-3-10-21-16-8-4-7-15(11-16)17(20)19-13-14-6-5-9-18-12-14/h4-9,11-12H,2-3,10,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0528 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.13535	SlogP: 3.4569	Reactive groups: 0

Topological Properties
Globularity: 0.0240797	Sterimol/B1: 3.45681	Sterimol/B2: 3.74842	Sterimol/B3: 3.7757
Sterimol/B4: 4.81055	Sterimol/L: 20.3254

Surface and Volume Properties
Accessible surface: 577.783	Positive charged surface: 396.309	Negative charged surface: 181.474	Volume: 292.875
Hydrophobic surface: 485.796	Hydrophilic surface: 91.987

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.