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MMsINC code: MMs01886785

Type: Ionized
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CCC([NH+]2CCN(CC2)c2ccccc2OC)CC1)c1ccc(cc1)C

InChI:

InChI=1/C23H31N3O3S/c1-19-7-9-21(10-8-19)30(27,28)26-13-11-20(12-14-26)24-15-17-25(18-16-24)22-5-3-4-6-23(22)29-2/h3-10,20H,11-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.833 kcal/mol

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -4.11921	SlogP: 1.56182	Reactive groups: 0

Topological Properties
Globularity: 0.124191	Sterimol/B1: 2.0436	Sterimol/B2: 3.19192	Sterimol/B3: 5.22346
Sterimol/B4: 9.22309	Sterimol/L: 17.1668

Surface and Volume Properties
Accessible surface: 692.996	Positive charged surface: 499.372	Negative charged surface: 193.623	Volume: 425
Hydrophobic surface: 608.081	Hydrophilic surface: 84.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01886784
IBS-ZINC04548332