MMsINC Database Search


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MMsINC code: MMs00655042

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C19H21NO2/c1-14-13-16-5-3-4-6-18(16)20(14)19(21)12-9-15-7-10-17(22-2)11-8-15/h3-8,10-11,14H,9,12-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6089 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.75373	SlogP: 3.60554	Reactive groups: 0

Topological Properties
Globularity: 0.0597888	Sterimol/B1: 2.32808	Sterimol/B2: 3.57178	Sterimol/B3: 3.98849
Sterimol/B4: 8.16005	Sterimol/L: 16.1748

Surface and Volume Properties
Accessible surface: 564.532	Positive charged surface: 373.176	Negative charged surface: 191.356	Volume: 302.75
Hydrophobic surface: 509.401	Hydrophilic surface: 55.131

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.