MMsINC Database Search


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MMsINC code: MMs01698694

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(CC)c1ccccc1NC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C19H21NO2/c1-2-22-18-10-6-5-9-17(18)20-19(21)16-12-11-14-7-3-4-8-15(14)13-16/h5-6,9-13H,2-4,7-8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.832 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.6087	SlogP: 4.21634	Reactive groups: 0

Topological Properties
Globularity: 0.0244729	Sterimol/B1: 2.00508	Sterimol/B2: 2.71277	Sterimol/B3: 3.28941
Sterimol/B4: 8.83377	Sterimol/L: 15.9516

Surface and Volume Properties
Accessible surface: 565.552	Positive charged surface: 380.272	Negative charged surface: 185.279	Volume: 298.5
Hydrophobic surface: 506.117	Hydrophilic surface: 59.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.