MMsINC Database Search


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MMsINC code: MMs00843252

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCC(C)C

InChI:

InChI=1/C18H26N2O2/c1-13(2)10-11-19-18(22)16-8-9-17(21)20(16)12-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2744 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.86346	SlogP: 2.91472	Reactive groups: 0

Topological Properties
Globularity: 0.0570208	Sterimol/B1: 2.58508	Sterimol/B2: 3.36156	Sterimol/B3: 4.33268
Sterimol/B4: 6.89423	Sterimol/L: 18.1356

Surface and Volume Properties
Accessible surface: 598.933	Positive charged surface: 404.293	Negative charged surface: 194.641	Volume: 320.625
Hydrophobic surface: 488.118	Hydrophilic surface: 110.815

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.