MMsINC Database Search


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MMsINC code: MMs00252679

Type: Neutral
Formula: C₂₁H₂₅N₈+

SMILES:

[NH+]1(CCC(n2nnc3c2cccc3)CC1)Cc1nnnn1CCc1ccccc1

InChI:

InChI=1/C21H24N8/c1-2-6-17(7-3-1)10-15-28-21(23-24-26-28)16-27-13-11-18(12-14-27)29-20-9-5-4-8-19(20)22-25-29/h1-9,18H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5368 kcal/mol

Physical Properties
Molecular Weight: 389.487 g/mol	logS: -2.75023	SlogP: 1.70877	Reactive groups: 0

Topological Properties
Globularity: 0.0654218	Sterimol/B1: 2.5003	Sterimol/B2: 3.6872	Sterimol/B3: 3.79922
Sterimol/B4: 9.23082	Sterimol/L: 19.1552

Surface and Volume Properties
Accessible surface: 682.051	Positive charged surface: 389.396	Negative charged surface: 259.271	Volume: 385.75
Hydrophobic surface: 567.79	Hydrophilic surface: 114.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00252680
ASINEX-ZINC01380522