MMsINC Database Search


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MMsINC code: MMs00060241

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O1CCCC1CNC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C15H21NO2/c1-2-14(12-7-4-3-5-8-12)15(17)16-11-13-9-6-10-18-13/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,16,17)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4322 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.00449	SlogP: 2.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0783086	Sterimol/B1: 2.33367	Sterimol/B2: 3.63629	Sterimol/B3: 3.80505
Sterimol/B4: 6.3428	Sterimol/L: 15.5281

Surface and Volume Properties
Accessible surface: 507.776	Positive charged surface: 365.187	Negative charged surface: 142.59	Volume: 260.5
Hydrophobic surface: 445.934	Hydrophilic surface: 61.842

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

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.