MMsINC Database Search


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MMsINC code: MMs01747960

Type: Ionized
Formula: C₂₀H₂₅N₄O+

SMILES:

Oc1ccccc1-c1nc(NCC[NH+](CC)CC)c2c(n1)cccc2

InChI:

InChI=1/C20H24N4O/c1-3-24(4-2)14-13-21-19-15-9-5-7-11-17(15)22-20(23-19)16-10-6-8-12-18(16)25/h5-12,25H,3-4,13-14H2,1-2H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7216 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -5.09377	SlogP: 2.339	Reactive groups: 0

Topological Properties
Globularity: 0.0620839	Sterimol/B1: 2.4346	Sterimol/B2: 4.92135	Sterimol/B3: 5.00471
Sterimol/B4: 9.28145	Sterimol/L: 14.5446

Surface and Volume Properties
Accessible surface: 633.057	Positive charged surface: 407.893	Negative charged surface: 213.761	Volume: 348.25
Hydrophobic surface: 506.941	Hydrophilic surface: 126.116

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:

MMs01747959
IBS-ZINC00531575