MMsINC Database Search


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MMsINC code: MMs00237272

Type: Neutral
Formula: C₂₂H₂₈N₅+

SMILES:

[NH+]1(CCC(CC1)C)C(c1ccccc1)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C22H27N5/c1-18-12-15-26(16-13-18)21(20-10-6-3-7-11-20)22-23-24-25-27(22)17-14-19-8-4-2-5-9-19/h2-11,18,21H,12-17H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.951 kcal/mol

Physical Properties
Molecular Weight: 362.501 g/mol	logS: -3.77499	SlogP: 2.68187	Reactive groups: 0

Topological Properties
Globularity: 0.175866	Sterimol/B1: 3.00633	Sterimol/B2: 3.73975	Sterimol/B3: 6.60171
Sterimol/B4: 8.38138	Sterimol/L: 17.1889

Surface and Volume Properties
Accessible surface: 641.074	Positive charged surface: 402.067	Negative charged surface: 205.823	Volume: 383.25
Hydrophobic surface: 580.201	Hydrophilic surface: 60.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00237273
ASINEX-ZINC01330474