MMsINC Database Search


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MMsINC code: MMs00098878

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

o1c2c(cc1C(=O)NC(Cc1ccccc1)CC)cccc2

InChI:

InChI=1/C19H19NO2/c1-2-16(12-14-8-4-3-5-9-14)20-19(21)18-13-15-10-6-7-11-17(15)22-18/h3-11,13,16H,2,12H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8596 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.48761	SlogP: 4.18387	Reactive groups: 0

Topological Properties
Globularity: 0.110232	Sterimol/B1: 2.50157	Sterimol/B2: 3.55739	Sterimol/B3: 3.82367
Sterimol/B4: 9.67472	Sterimol/L: 14.607

Surface and Volume Properties
Accessible surface: 556.922	Positive charged surface: 332.592	Negative charged surface: 218.47	Volume: 299
Hydrophobic surface: 507.674	Hydrophilic surface: 49.248

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.