MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00079097

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(Cc1ccccc1)CC(O)CN1CCC(CC1)C

InChI:

InChI=1/C16H25NO2/c1-14-7-9-17(10-8-14)11-16(18)13-19-12-15-5-3-2-4-6-15/h2-6,14,16,18H,7-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2297 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.4658	SlogP: 2.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0557677	Sterimol/B1: 2.62548	Sterimol/B2: 3.22931	Sterimol/B3: 3.9966
Sterimol/B4: 5.17003	Sterimol/L: 17.857

Surface and Volume Properties
Accessible surface: 562.699	Positive charged surface: 416.402	Negative charged surface: 146.298	Volume: 284.125
Hydrophobic surface: 487.642	Hydrophilic surface: 75.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00079098
ASINEX-ZINC00124623