MMsINC Database Search


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MMsINC code: MMs00067895

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OCc1ccccc1CNC1CCCCC1

InChI:

InChI=1/C14H21NO/c16-11-13-7-5-4-6-12(13)10-15-14-8-2-1-3-9-14/h4-7,14-16H,1-3,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8648 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.36754	SlogP: 3.134	Reactive groups: 0

Topological Properties
Globularity: 0.0741984	Sterimol/B1: 2.41643	Sterimol/B2: 3.16612	Sterimol/B3: 3.4067
Sterimol/B4: 6.89735	Sterimol/L: 14.177

Surface and Volume Properties
Accessible surface: 466.107	Positive charged surface: 332.327	Negative charged surface: 133.78	Volume: 239.25
Hydrophobic surface: 397.335	Hydrophilic surface: 68.772

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00067896
ASINEX-ZINC00064936