MMsINC Database Search


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MMsINC code: MMs01928698

Type: Neutral
Formula: C₂₀H₂₁N₆+

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C

InChI:

InChI=1/C20H20N6/c1-14-5-6-15-16(12-14)24-19-18(15)22-13-23-20(19)26-10-8-25(9-11-26)17-4-2-3-7-21-17/h2-7,12-13,24H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6947 kcal/mol

Physical Properties
Molecular Weight: 345.43 g/mol	logS: -4.00503	SlogP: 2.56022	Reactive groups: 0

Topological Properties
Globularity: 0.0397661	Sterimol/B1: 2.26164	Sterimol/B2: 2.99847	Sterimol/B3: 3.91
Sterimol/B4: 9.05316	Sterimol/L: 18.3387

Surface and Volume Properties
Accessible surface: 607.1	Positive charged surface: 439.482	Negative charged surface: 162.282	Volume: 338.75
Hydrophobic surface: 470.128	Hydrophilic surface: 136.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01928699
IBS-ZINC05194748