MMsINC Database Search


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MMsINC code: MMs00593193

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC(CCC1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-22-18-11-5-9-16(13-18)19(21)20-12-6-10-17(14-20)15-7-3-2-4-8-15/h2-5,7-9,11,13,17H,6,10,12,14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6519 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.73171	SlogP: 3.715	Reactive groups: 0

Topological Properties
Globularity: 0.0582927	Sterimol/B1: 2.49531	Sterimol/B2: 2.90153	Sterimol/B3: 4.04409
Sterimol/B4: 6.1387	Sterimol/L: 17.251

Surface and Volume Properties
Accessible surface: 551.886	Positive charged surface: 369.267	Negative charged surface: 182.618	Volume: 302.375
Hydrophobic surface: 508.554	Hydrophilic surface: 43.332

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.