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MMsINC code: MMs02231931

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(NC12CCCN(C2)Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C16H22N2O2S/c1-20-15(19)14-11-21-16(17-14)8-5-9-18(12-16)10-13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3918 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.1805	SlogP: 2.1231	Reactive groups: 0

Topological Properties
Globularity: 0.103642	Sterimol/B1: 2.62519	Sterimol/B2: 3.60931	Sterimol/B3: 4.22578
Sterimol/B4: 7.21014	Sterimol/L: 15.6442

Surface and Volume Properties
Accessible surface: 550.814	Positive charged surface: 386.35	Negative charged surface: 164.464	Volume: 300.125
Hydrophobic surface: 460.845	Hydrophilic surface: 89.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02231932
NCID-ZINC01572058