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MMsINC code: MMs00963658

Type: Ionized
Formula: C₂₃H₃₂N₃OS+

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCC[NH+](CC)CC)Cc1ccc(cc1)C

InChI:

InChI=1/C23H31N3OS/c1-4-25(5-2)13-12-24-23(27)20-10-11-22-21(16-20)26(14-15-28-22)17-19-8-6-18(3)7-9-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.002 kcal/mol

Physical Properties
Molecular Weight: 398.595 g/mol	logS: -5.3984	SlogP: 3.02822	Reactive groups: 0

Topological Properties
Globularity: 0.0765489	Sterimol/B1: 2.31227	Sterimol/B2: 5.78949	Sterimol/B3: 5.96411
Sterimol/B4: 6.20982	Sterimol/L: 18.4848

Surface and Volume Properties
Accessible surface: 720.879	Positive charged surface: 502.611	Negative charged surface: 218.268	Volume: 419.25
Hydrophobic surface: 568.734	Hydrophilic surface: 152.145

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

MMs00963657
CHEMDIV-ZINC04908232