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MMsINC code: MMs00910341

Type: Ionized
Formula: C₁₉H₂₅N₂O₃S-

SMILES:

s1c(CCC(=O)[O-])c(nc1NCCCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C19H26N2O3S/c1-3-4-5-6-13-20-19-21-18(16(25-19)11-12-17(22)23)14-7-9-15(24-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7558 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -5.49907	SlogP: 3.49337	Reactive groups: 0

Topological Properties
Globularity: 0.0346765	Sterimol/B1: 3.61541	Sterimol/B2: 3.65055	Sterimol/B3: 5.24383
Sterimol/B4: 6.69563	Sterimol/L: 19.3614

Surface and Volume Properties
Accessible surface: 686.212	Positive charged surface: 468.914	Negative charged surface: 217.298	Volume: 356.375
Hydrophobic surface: 520.391	Hydrophilic surface: 165.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00910340
CHEMDIV-ZINC03218143