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MMsINC code: MMs01157122

Type: Ionized
Formula: C₂₁H₂₆N₃O₂S+

SMILES:

s1c2n(Cc3ccccc3C)c(cc2cc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C21H25N3O2S/c1-16-4-2-3-5-18(16)15-24-19(14-17-6-13-27-21(17)24)20(25)22-7-8-23-9-11-26-12-10-23/h2-6,13-14H,7-12,15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4382 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -4.69289	SlogP: 1.97082	Reactive groups: 0

Topological Properties
Globularity: 0.112535	Sterimol/B1: 2.33595	Sterimol/B2: 3.76433	Sterimol/B3: 6.02553
Sterimol/B4: 7.81331	Sterimol/L: 17.2046

Surface and Volume Properties
Accessible surface: 639.936	Positive charged surface: 413.58	Negative charged surface: 222.115	Volume: 380
Hydrophobic surface: 565.54	Hydrophilic surface: 74.396

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

MMs01157121
COMGENEX-ZINC04752350