MMsINC Database Search


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MMsINC code: MMs00111258

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(CC)c1cc(ccc1OC)CNc1cc(C)c(cc1)C

InChI:

InChI=1/C18H23NO2/c1-5-21-18-11-15(7-9-17(18)20-4)12-19-16-8-6-13(2)14(3)10-16/h6-11,19H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5093 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.32505	SlogP: 4.58924	Reactive groups: 0

Topological Properties
Globularity: 0.0784299	Sterimol/B1: 2.46813	Sterimol/B2: 4.1	Sterimol/B3: 4.25641
Sterimol/B4: 8.31747	Sterimol/L: 16.7822

Surface and Volume Properties
Accessible surface: 589.6	Positive charged surface: 417.93	Negative charged surface: 171.67	Volume: 303.125
Hydrophobic surface: 531.967	Hydrophilic surface: 57.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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.