MMsINC Database Search


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MMsINC code: MMs00632424

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(Nc1ccccc1C(CC)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H23NO/c1-5-13(2)17-8-6-7-9-18(17)20-19(21)16-11-10-14(3)15(4)12-16/h6-13H,5H2,1-4H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2783 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -6.00884	SlogP: 5.06924	Reactive groups: 0

Topological Properties
Globularity: 0.0541655	Sterimol/B1: 1.969	Sterimol/B2: 2.38504	Sterimol/B3: 4.93721
Sterimol/B4: 8.89534	Sterimol/L: 14.5104

Surface and Volume Properties
Accessible surface: 560.413	Positive charged surface: 340.365	Negative charged surface: 220.048	Volume: 303.75
Hydrophobic surface: 488.496	Hydrophilic surface: 71.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.