MMsINC Database Search


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MMsINC code: MMs00830420

Type: Neutral
Formula: C₂₁H₂₃N₄+

SMILES:

[NH+]1(CCCCC1)CCn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C21H22N4/c1-6-12-24(13-7-1)14-15-25-19-11-5-2-8-16(19)20-21(25)23-18-10-4-3-9-17(18)22-20/h2-5,8-11H,1,6-7,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0814 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -5.02074	SlogP: 3.0729	Reactive groups: 0

Topological Properties
Globularity: 0.0600584	Sterimol/B1: 2.7837	Sterimol/B2: 3.35486	Sterimol/B3: 3.39987
Sterimol/B4: 11.2402	Sterimol/L: 15.3269

Surface and Volume Properties
Accessible surface: 599.701	Positive charged surface: 411.982	Negative charged surface: 182.7	Volume: 341
Hydrophobic surface: 542.693	Hydrophilic surface: 57.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00830421
CHEMDIV-ZINC00067762