MMsINC Database Search


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MMsINC code: MMs01975311

Type: Neutral
Formula: C₂₀H₂₃N₄+

SMILES:

[NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1cc(ccc1)C)C

InChI:

InChI=1/C20H22N4/c1-15-6-5-7-16(14-15)19-21-18-9-4-3-8-17(18)20(22-19)24-12-10-23(2)11-13-24/h3-9,14H,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.136 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -5.55501	SlogP: 1.93992	Reactive groups: 0

Topological Properties
Globularity: 0.0372624	Sterimol/B1: 3.19782	Sterimol/B2: 3.66254	Sterimol/B3: 5.15672
Sterimol/B4: 7.36265	Sterimol/L: 16.8363

Surface and Volume Properties
Accessible surface: 593.776	Positive charged surface: 420.408	Negative charged surface: 163.111	Volume: 331.375
Hydrophobic surface: 511.948	Hydrophilic surface: 81.828

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

MMs01975312
IFLAB-ZINC00144307