MMsINC Database Search


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MMsINC code: MMs00377860

Type: Neutral
Formula: C₁₈H₂₀N₅+

SMILES:

[NH+]1(CCc2c(C1)cccc2)Cc1nnnn1Cc1ccccc1

InChI:

InChI=1/C18H19N5/c1-2-6-15(7-3-1)12-23-18(19-20-21-23)14-22-11-10-16-8-4-5-9-17(16)13-22/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9026 kcal/mol

Physical Properties
Molecular Weight: 306.393 g/mol	logS: -2.62802	SlogP: 1.66177	Reactive groups: 0

Topological Properties
Globularity: 0.273535	Sterimol/B1: 2.35416	Sterimol/B2: 3.32234	Sterimol/B3: 5.395
Sterimol/B4: 8.19675	Sterimol/L: 13.1945

Surface and Volume Properties
Accessible surface: 515.223	Positive charged surface: 318.78	Negative charged surface: 163.734	Volume: 310.75
Hydrophobic surface: 455.721	Hydrophilic surface: 59.502

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

MMs00377861
ASINEX-ZINC04847742