MMsINC Database Search


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MMsINC code: MMs00783926

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

o1nc(cc1C)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C17H20N2O2/c1-13-11-16(18-21-13)17(20)19-9-7-15(8-10-19)12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4733 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.30921	SlogP: 3.07789	Reactive groups: 0

Topological Properties
Globularity: 0.0478056	Sterimol/B1: 2.87046	Sterimol/B2: 3.65345	Sterimol/B3: 4.01046
Sterimol/B4: 4.40791	Sterimol/L: 17.7289

Surface and Volume Properties
Accessible surface: 532.06	Positive charged surface: 334.658	Negative charged surface: 197.402	Volume: 283.25
Hydrophobic surface: 478.469	Hydrophilic surface: 53.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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.