MMsINC Database Search


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MMsINC code: MMs00348329

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C(C(=O)N1CCCC1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-15(19(21)20-13-5-6-14-20)22-18-11-9-17(10-12-18)16-7-3-2-4-8-16/h2-4,7-12,15H,5-6,13-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6222 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.80781	SlogP: 3.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0333497	Sterimol/B1: 2.09894	Sterimol/B2: 4.46003	Sterimol/B3: 4.66772
Sterimol/B4: 5.17102	Sterimol/L: 18.5064

Surface and Volume Properties
Accessible surface: 566.715	Positive charged surface: 337.971	Negative charged surface: 217.262	Volume: 301
Hydrophobic surface: 508.724	Hydrophilic surface: 57.991

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.