MMsINC Database Search


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MMsINC code: MMs00072946

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(CC(C)C)c1cc2c3c(n(c2cc1)CC)C(=O)CCC3

InChI:

InChI=1/C18H23NO2/c1-4-19-16-9-8-13(21-11-12(2)3)10-15(16)14-6-5-7-17(20)18(14)19/h8-10,12H,4-7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9855 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -3.40252	SlogP: 4.48137	Reactive groups: 0

Topological Properties
Globularity: 0.0350373	Sterimol/B1: 2.25676	Sterimol/B2: 2.44666	Sterimol/B3: 3.78681
Sterimol/B4: 8.37064	Sterimol/L: 16.1691

Surface and Volume Properties
Accessible surface: 553.857	Positive charged surface: 383.577	Negative charged surface: 164.31	Volume: 299.375
Hydrophobic surface: 451.808	Hydrophilic surface: 102.049

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.