MMsINC Database Search


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MMsINC code: MMs02203210

Type: Ionized
Formula: C₂₁H₂₆N₃O₂-

SMILES:

O=C([O-])c1ccccc1N=Nc1ccc(N(CCCC)CCCC)cc1

InChI:

InChI=1/C21H27N3O2/c1-3-5-15-24(16-6-4-2)18-13-11-17(12-14-18)22-23-20-10-8-7-9-19(20)21(25)26/h7-14H,3-6,15-16H2,1-2H3,(H,25,26)/p-1/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1806 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.52334	SlogP: 4.8721	Reactive groups: 0

Topological Properties
Globularity: 0.0351979	Sterimol/B1: 2.32258	Sterimol/B2: 2.39368	Sterimol/B3: 4.19071
Sterimol/B4: 11.1968	Sterimol/L: 17.4935

Surface and Volume Properties
Accessible surface: 674.208	Positive charged surface: 419.15	Negative charged surface: 255.057	Volume: 364.75
Hydrophobic surface: 547.601	Hydrophilic surface: 126.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs02203209
NANOSIN-ZINC03896216