MMsINC Database Search


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MMsINC code: MMs00256705

Type: Neutral
Formula: C₁₈H₂₂N₅+

SMILES:

[NH+](CCCNc1nc(nc2c1cccc2)-c1cccnc1)(C)C

InChI:

InChI=1/C18H21N5/c1-23(2)12-6-11-20-18-15-8-3-4-9-16(15)21-17(22-18)14-7-5-10-19-13-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0528 kcal/mol

Physical Properties
Molecular Weight: 308.409 g/mol	logS: -3.74493	SlogP: 1.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0198642	Sterimol/B1: 2.38283	Sterimol/B2: 3.64387	Sterimol/B3: 5.18086
Sterimol/B4: 8.57085	Sterimol/L: 16.5742

Surface and Volume Properties
Accessible surface: 607.685	Positive charged surface: 463.737	Negative charged surface: 133.362	Volume: 321.5
Hydrophobic surface: 484.619	Hydrophilic surface: 123.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00256706
ASINEX-ZINC01771828