MMsINC Database Search


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MMsINC code: MMs00093816

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1)C1CCCCC1

InChI:

InChI=1/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.145 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.91193	SlogP: 2.8063	Reactive groups: 0

Topological Properties
Globularity: 0.0560264	Sterimol/B1: 3.23124	Sterimol/B2: 3.31063	Sterimol/B3: 3.97048
Sterimol/B4: 4.81191	Sterimol/L: 17.5865

Surface and Volume Properties
Accessible surface: 540.363	Positive charged surface: 374.429	Negative charged surface: 165.934	Volume: 289.25
Hydrophobic surface: 476.339	Hydrophilic surface: 64.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.