MMsINC Database Search


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MMsINC code: MMs02147371

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OC1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C13H19NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6438 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.66764	SlogP: 1.68577	Reactive groups: 0

Topological Properties
Globularity: 0.0663992	Sterimol/B1: 2.97498	Sterimol/B2: 3.47716	Sterimol/B3: 3.54234
Sterimol/B4: 3.76586	Sterimol/L: 14.8297

Surface and Volume Properties
Accessible surface: 449.289	Positive charged surface: 321.892	Negative charged surface: 127.397	Volume: 222.25
Hydrophobic surface: 398.173	Hydrophilic surface: 51.116

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

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

MMs02147372
MAYBRIDGE-ZINC00174174