MMsINC Database Search


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MMsINC code: MMs03269879

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O1CCN(CC1(OCC(C)C)c1ccccc1)C

InChI:

InChI=1/C15H23NO2/c1-13(2)11-18-15(12-16(3)9-10-17-15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0606 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -2.47716	SlogP: 2.7855	Reactive groups: 0

Topological Properties
Globularity: 0.269955	Sterimol/B1: 2.57858	Sterimol/B2: 3.0017	Sterimol/B3: 5.61632
Sterimol/B4: 8.0782	Sterimol/L: 11.534

Surface and Volume Properties
Accessible surface: 497.851	Positive charged surface: 380.312	Negative charged surface: 117.539	Volume: 267.5
Hydrophobic surface: 451.454	Hydrophilic surface: 46.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.