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MMsINC code: MMs01160898

Type: Ionized
Formula: C₂₁H₂₆N₃O₃S+

SMILES:

s1c2n(Cc3ccccc3OC)c(cc2cc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C21H25N3O3S/c1-26-19-5-3-2-4-17(19)15-24-18(14-16-6-13-28-21(16)24)20(25)22-7-8-23-9-11-27-12-10-23/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)=91.5232 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -4.26935	SlogP: 1.671	Reactive groups: 0

Topological Properties
Globularity: 0.119434	Sterimol/B1: 2.28058	Sterimol/B2: 2.57573	Sterimol/B3: 6.97797
Sterimol/B4: 10.1599	Sterimol/L: 16.6097

Surface and Volume Properties
Accessible surface: 690.064	Positive charged surface: 482.19	Negative charged surface: 202.504	Volume: 384.875
Hydrophobic surface: 605.717	Hydrophilic surface: 84.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01160897
COMGENEX-ZINC04782495