MMsINC Database Search


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MMsINC code: MMs00783572

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O1CCCC1C(NC(=O)CCc1ccccc1)C

InChI:

InChI=1/C15H21NO2/c1-12(14-8-5-11-18-14)16-15(17)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,16,17)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8287 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.49663	SlogP: 2.30287	Reactive groups: 0

Topological Properties
Globularity: 0.0745836	Sterimol/B1: 2.15345	Sterimol/B2: 3.48904	Sterimol/B3: 3.61026
Sterimol/B4: 6.82519	Sterimol/L: 15.4661

Surface and Volume Properties
Accessible surface: 519.458	Positive charged surface: 360.744	Negative charged surface: 158.714	Volume: 261.75
Hydrophobic surface: 461.05	Hydrophilic surface: 58.408

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.