MMsINC Database Search


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MMsINC code: MMs02498553

Type: Ionized
Formula: C₂₁H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c4c(ccc3nc2ccc1)cccc4

InChI:

InChI=1/C21H20N4O/c1-25(2)13-12-22-21(26)16-8-5-9-17-20(16)24-19-15-7-4-3-6-14(15)10-11-18(19)23-17/h3-11H,12-13H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0818 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -4.39707	SlogP: 1.8105	Reactive groups: 0

Topological Properties
Globularity: 0.0421429	Sterimol/B1: 2.39511	Sterimol/B2: 4.72726	Sterimol/B3: 6.06926
Sterimol/B4: 8.09012	Sterimol/L: 15.3563

Surface and Volume Properties
Accessible surface: 610.752	Positive charged surface: 408.934	Negative charged surface: 190.263	Volume: 345.75
Hydrophobic surface: 476.54	Hydrophilic surface: 134.212

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:

MMs02498552
NCID-ZINC05808508