MMsINC Database Search


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MMsINC code: MMs02914461

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O1CCCC1C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C15H21NO2/c17-15(14-10-6-12-18-14)16-11-5-4-9-13-7-2-1-3-8-13/h1-3,7-8,14H,4-6,9-12H2,(H,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9905 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.00449	SlogP: 2.30447	Reactive groups: 0

Topological Properties
Globularity: 0.0360894	Sterimol/B1: 2.8912	Sterimol/B2: 3.55547	Sterimol/B3: 3.61437
Sterimol/B4: 4.01309	Sterimol/L: 18.1007

Surface and Volume Properties
Accessible surface: 535.093	Positive charged surface: 375.31	Negative charged surface: 159.783	Volume: 260
Hydrophobic surface: 474.876	Hydrophilic surface: 60.217

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.