MMsINC Database Search


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MMsINC code: MMs00622228

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-22-18-9-7-15(8-10-18)13-19(21)20-12-11-17(14-20)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5082 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.59141	SlogP: 3.25377	Reactive groups: 0

Topological Properties
Globularity: 0.0645999	Sterimol/B1: 2.42095	Sterimol/B2: 3.5271	Sterimol/B3: 4.17883
Sterimol/B4: 5.22913	Sterimol/L: 19.1249

Surface and Volume Properties
Accessible surface: 575.596	Positive charged surface: 396.461	Negative charged surface: 179.135	Volume: 303.875
Hydrophobic surface: 536.674	Hydrophilic surface: 38.922

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.