MMsINC Database Search


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MMsINC code: MMs00099499

Type: Ionized
Formula: C₁₉H₂₂N₅O+

SMILES:

Oc1ccc(Nc2nc(N3CC[NH+](CC3)C)c3c(n2)cccc3)cc1

InChI:

InChI=1/C19H21N5O/c1-23-10-12-24(13-11-23)18-16-4-2-3-5-17(16)21-19(22-18)20-14-6-8-15(25)9-7-14/h2-9,25H,10-13H2,1H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3342 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -4.25554	SlogP: 1.4137	Reactive groups: 0

Topological Properties
Globularity: 0.0303452	Sterimol/B1: 2.95649	Sterimol/B2: 3.17614	Sterimol/B3: 3.9042
Sterimol/B4: 8.36004	Sterimol/L: 18.1065

Surface and Volume Properties
Accessible surface: 601.78	Positive charged surface: 434.905	Negative charged surface: 162.483	Volume: 333
Hydrophobic surface: 447.978	Hydrophilic surface: 153.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00099498
ASINEX-ZINC00250305