MMsINC Database Search


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MMsINC code: MMs01271364

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

OC(CN1CCCCC1CCO)c1ccccc1

InChI:

InChI=1/C15H23NO2/c17-11-9-14-8-4-5-10-16(14)12-15(18)13-6-2-1-3-7-13/h1-3,6-7,14-15,17-18H,4-5,8-12H2/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2363 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -1.80717	SlogP: 2.0524	Reactive groups: 0

Topological Properties
Globularity: 0.0836513	Sterimol/B1: 2.95675	Sterimol/B2: 3.59742	Sterimol/B3: 5.32648
Sterimol/B4: 5.63322	Sterimol/L: 13.8872

Surface and Volume Properties
Accessible surface: 492.465	Positive charged surface: 353.006	Negative charged surface: 139.459	Volume: 263
Hydrophobic surface: 409.798	Hydrophilic surface: 82.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01271365
ENAMINE-ZINC02644818