MMsINC Database Search


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MMsINC code: MMs01246192

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1NCC(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C18H22N2O2/c1-4-14-6-8-15(9-7-14)20-18(21)12-19-16-11-13(2)5-10-17(16)22-3/h5-11,19H,4,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.971 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.69121	SlogP: 3.61659	Reactive groups: 0

Topological Properties
Globularity: 0.0201526	Sterimol/B1: 2.39551	Sterimol/B2: 3.92532	Sterimol/B3: 5.16554
Sterimol/B4: 5.76105	Sterimol/L: 18.6274

Surface and Volume Properties
Accessible surface: 600.836	Positive charged surface: 418.725	Negative charged surface: 182.111	Volume: 309.25
Hydrophobic surface: 512.362	Hydrophilic surface: 88.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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.