MMsINC Database Search


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MMsINC code: MMs02758925

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(CC1)C(C(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C17H22N2O2/c20-15-11-12-19(15)16(13-7-3-1-4-8-13)17(21)18-14-9-5-2-6-10-14/h1,3-4,7-8,14,16H,2,5-6,9-12H2,(H,18,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4385 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.09949	SlogP: 2.5044	Reactive groups: 0

Topological Properties
Globularity: 0.110695	Sterimol/B1: 2.4006	Sterimol/B2: 3.3604	Sterimol/B3: 4.52007
Sterimol/B4: 8.91859	Sterimol/L: 13.7069

Surface and Volume Properties
Accessible surface: 545.36	Positive charged surface: 318.863	Negative charged surface: 161.528	Volume: 293.5
Hydrophobic surface: 465.992	Hydrophilic surface: 79.368

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.