MMsINC Database Search


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MMsINC code: MMs01980276

Type: Neutral
Formula: C₂₀H₂₃N₄+

SMILES:

[NH+]1(CCN(CC1)c1nc(c2cc(ccc2n1)C)-c1ccccc1)C

InChI:

InChI=1/C20H22N4/c1-15-8-9-18-17(14-15)19(16-6-4-3-5-7-16)22-20(21-18)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)=78.0814 kcal/mol

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

Topological Properties
Globularity: 0.0562721	Sterimol/B1: 3.29961	Sterimol/B2: 3.46857	Sterimol/B3: 3.58754
Sterimol/B4: 9.20649	Sterimol/L: 15.6801

Surface and Volume Properties
Accessible surface: 605.709	Positive charged surface: 447.492	Negative charged surface: 152.26	Volume: 333.75
Hydrophobic surface: 522.471	Hydrophilic surface: 83.238

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

MMs01980277
IFLAB-ZINC00755250