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MMsINC code: MMs03693348

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S

SMILES:

S1CC(=O)N(CCCCN2CCCC2)C1c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H26N2O3S/c1-24-19(23)16-8-6-15(7-9-16)18-21(17(22)14-25-18)13-5-4-12-20-10-2-3-11-20/h6-9,18H,2-5,10-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7163 kcal/mol

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -3.68201	SlogP: 3.0187	Reactive groups: 0

Topological Properties
Globularity: 0.0635434	Sterimol/B1: 2.24187	Sterimol/B2: 3.43685	Sterimol/B3: 3.8269
Sterimol/B4: 11.697	Sterimol/L: 16.4983

Surface and Volume Properties
Accessible surface: 655.282	Positive charged surface: 479.842	Negative charged surface: 175.439	Volume: 353.75
Hydrophobic surface: 536.024	Hydrophilic surface: 119.258

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

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

MMs03693349
PUBCHEM-ZINC06379950