MMsINC Database Search


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MMsINC code: MMs01612823

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C19H21NO2/c1-2-22-18-13-6-5-11-16(18)19(21)20-17-12-7-9-14-8-3-4-10-15(14)17/h3-6,8,10-11,13,17H,2,7,9,12H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7248 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.57736	SlogP: 3.98817	Reactive groups: 0

Topological Properties
Globularity: 0.134193	Sterimol/B1: 2.13983	Sterimol/B2: 2.53114	Sterimol/B3: 5.51036
Sterimol/B4: 8.08058	Sterimol/L: 13.8972

Surface and Volume Properties
Accessible surface: 556.287	Positive charged surface: 365.983	Negative charged surface: 190.304	Volume: 300.5
Hydrophobic surface: 510.684	Hydrophilic surface: 45.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.