MMsINC Database Search


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MMsINC code: MMs01698516

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(CC)c1ccc(NC(=O)c2cc3CCCCc3cc2)cc1

InChI:

InChI=1/C19H21NO2/c1-2-22-18-11-9-17(10-12-18)20-19(21)16-8-7-14-5-3-4-6-15(14)13-16/h7-13H,2-6H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2974 kcal/mol

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

Topological Properties
Globularity: 0.0171261	Sterimol/B1: 2.84627	Sterimol/B2: 2.95164	Sterimol/B3: 3.1762
Sterimol/B4: 5.31066	Sterimol/L: 19.278

Surface and Volume Properties
Accessible surface: 574.262	Positive charged surface: 380.407	Negative charged surface: 193.855	Volume: 300.875
Hydrophobic surface: 505.973	Hydrophilic surface: 68.289

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.