MMsINC Database Search


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MMsINC code: MMs01969312

Type: Neutral
Formula: C₂₁H₂₈N₅+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2n(CCc3ccccc3)c(C)c(c12)C)C

InChI:

InChI=1/C21H27N5/c1-16-17(2)26(10-9-18-7-5-4-6-8-18)21-19(16)20(22-15-23-21)25-13-11-24(3)12-14-25/h4-8,15H,9-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8167 kcal/mol

Physical Properties
Molecular Weight: 350.49 g/mol	logS: -4.27295	SlogP: 1.89191	Reactive groups: 0

Topological Properties
Globularity: 0.0360301	Sterimol/B1: 2.62723	Sterimol/B2: 2.90477	Sterimol/B3: 4.17236
Sterimol/B4: 7.60621	Sterimol/L: 19.7701

Surface and Volume Properties
Accessible surface: 632.158	Positive charged surface: 484.139	Negative charged surface: 143.93	Volume: 369.25
Hydrophobic surface: 524.21	Hydrophilic surface: 107.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01969313
IBS-ZINC06759157