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MMsINC code: MMs01870472

Type: Neutral
Formula: C₂₂H₂₉N₆+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2n(ncc12)Cc1ccccc1)C1CCCCC1

InChI:

InChI=1/C22H28N6/c1-3-7-18(8-4-1)16-28-22-20(15-25-28)21(23-17-24-22)27-13-11-26(12-14-27)19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9873 kcal/mol

Physical Properties
Molecular Weight: 377.516 g/mol	logS: -4.72902	SlogP: 2.1786	Reactive groups: 0

Topological Properties
Globularity: 0.0897938	Sterimol/B1: 2.78525	Sterimol/B2: 2.86918	Sterimol/B3: 5.53672
Sterimol/B4: 7.66464	Sterimol/L: 17.3145

Surface and Volume Properties
Accessible surface: 665.843	Positive charged surface: 518.73	Negative charged surface: 141.959	Volume: 387.25
Hydrophobic surface: 564.105	Hydrophilic surface: 101.738

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01870473
IBS-ZINC03098847