MMsINC Database Search


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MMsINC code: MMs01736218

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

Oc1ccccc1-c1nc(N2CC[NH+](CC2)C)c2c(n1)cccc2

InChI:

InChI=1/C19H20N4O/c1-22-10-12-23(13-11-22)19-14-6-2-4-8-16(14)20-18(21-19)15-7-3-5-9-17(15)24/h2-9,24H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9623 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -4.71914	SlogP: 1.3371	Reactive groups: 0

Topological Properties
Globularity: 0.0441099	Sterimol/B1: 2.94194	Sterimol/B2: 3.926	Sterimol/B3: 3.9423
Sterimol/B4: 8.65993	Sterimol/L: 15.7736

Surface and Volume Properties
Accessible surface: 568.374	Positive charged surface: 391.184	Negative charged surface: 166.672	Volume: 319.5
Hydrophobic surface: 462.245	Hydrophilic surface: 106.129

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:

MMs01736217
IBS-ZINC00449084