MMsINC Database Search


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MMsINC code: MMs01812050

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N4O2/c1-16-5-7-17(8-6-16)20(26)24-14-12-23(13-15-24)11-10-22-19(25)18-4-2-3-9-21-18/h2-9H,10-15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5787 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -2.75653	SlogP: 0.16072	Reactive groups: 0

Topological Properties
Globularity: 0.048239	Sterimol/B1: 2.35907	Sterimol/B2: 3.06462	Sterimol/B3: 4.5108
Sterimol/B4: 7.35195	Sterimol/L: 20.9289

Surface and Volume Properties
Accessible surface: 654.87	Positive charged surface: 462.82	Negative charged surface: 192.049	Volume: 357.25
Hydrophobic surface: 540.181	Hydrophilic surface: 114.689

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:

MMs01812049
IBS-ZINC02236993