MMsINC Database Search


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MMsINC code: MMs00091162

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

O=C(N1CCc2c1cccc2)CC1CCCCC1

InChI:

InChI=1/C16H21NO/c18-16(12-13-6-2-1-3-7-13)17-11-10-14-8-4-5-9-15(14)17/h4-5,8-9,13H,1-3,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3788 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -4.34804	SlogP: 3.54607	Reactive groups: 0

Topological Properties
Globularity: 0.0517487	Sterimol/B1: 2.80346	Sterimol/B2: 2.8382	Sterimol/B3: 3.42271
Sterimol/B4: 6.50585	Sterimol/L: 14.5137

Surface and Volume Properties
Accessible surface: 483.961	Positive charged surface: 348.655	Negative charged surface: 135.306	Volume: 258.375
Hydrophobic surface: 457.841	Hydrophilic surface: 26.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.