MMsINC Database Search


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MMsINC code: MMs00111074

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

OC1C2C(N(CC1)C(=O)c1ccccc1)CCCC2

InChI:

InChI=1/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2/t13-,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.241 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -2.91879	SlogP: 2.4522	Reactive groups: 0

Topological Properties
Globularity: 0.191648	Sterimol/B1: 3.22489	Sterimol/B2: 4.25969	Sterimol/B3: 4.71379
Sterimol/B4: 5.09625	Sterimol/L: 12.196

Surface and Volume Properties
Accessible surface: 458.979	Positive charged surface: 322.283	Negative charged surface: 136.697	Volume: 257
Hydrophobic surface: 400.129	Hydrophilic surface: 58.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.