MMsINC Database Search


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MMsINC code: MMs01725701

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(Cc1ncccc1)C(=O)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7876 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.71211	SlogP: 4.39337	Reactive groups: 0

Topological Properties
Globularity: 0.0391942	Sterimol/B1: 2.4605	Sterimol/B2: 3.06378	Sterimol/B3: 3.87358
Sterimol/B4: 6.73255	Sterimol/L: 18.9721

Surface and Volume Properties
Accessible surface: 589.69	Positive charged surface: 395.084	Negative charged surface: 194.607	Volume: 315.5
Hydrophobic surface: 487.509	Hydrophilic surface: 102.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.