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MMsINC code: MMs01033611

Type: Ionized
Formula: C₂₁H₃₁N₄OS+

SMILES:

s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+]1CCCC1

InChI:

InChI=1/C21H30N4OS/c1-16-7-13-25(14-8-16)21-23-18-6-5-17(15-19(18)27-21)20(26)22-9-4-12-24-10-2-3-11-24/h5-6,15-16H,2-4,7-14H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6337 kcal/mol

Physical Properties
Molecular Weight: 387.572 g/mol	logS: -4.64229	SlogP: 2.3312	Reactive groups: 0

Topological Properties
Globularity: 0.0208915	Sterimol/B1: 2.42536	Sterimol/B2: 3.71425	Sterimol/B3: 4.36311
Sterimol/B4: 4.8224	Sterimol/L: 24.195

Surface and Volume Properties
Accessible surface: 717.554	Positive charged surface: 553.245	Negative charged surface: 164.309	Volume: 391.375
Hydrophobic surface: 587.073	Hydrophilic surface: 130.481

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

search links for this molecule:

Parent related molecule:

MMs01033610
CHEMDIV-ZINC06806292