MMsINC Database Search


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MMsINC code: MMs01612744

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1ccccc1CC(=O)NC1CCCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8811 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.31162	SlogP: 3.52694	Reactive groups: 0

Topological Properties
Globularity: 0.0591427	Sterimol/B1: 2.53229	Sterimol/B2: 2.53485	Sterimol/B3: 4.36744
Sterimol/B4: 7.71546	Sterimol/L: 14.466

Surface and Volume Properties
Accessible surface: 552.12	Positive charged surface: 384.411	Negative charged surface: 167.708	Volume: 300.375
Hydrophobic surface: 520.108	Hydrophilic surface: 32.012

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.