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MMsINC code: MMs01997456

Type: Neutral
Formula: C₂₁H₂₉N₅+2

SMILES:

[n+]12c([nH]c3c1cccc3)c(C#N)c(C)c(CCC)c2NCCC[NH+](C)C

InChI:

InChI=1/C21H27N5/c1-5-9-16-15(2)17(14-22)21-24-18-10-6-7-11-19(18)26(21)20(16)23-12-8-13-25(3)4/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2 kcal/mol

Physical Properties
Molecular Weight: 351.498 g/mol	logS: -5.59713	SlogP: 1.98567	Reactive groups: 0

Topological Properties
Globularity: 0.230682	Sterimol/B1: 2.22343	Sterimol/B2: 3.14723	Sterimol/B3: 6.70553
Sterimol/B4: 10.0044	Sterimol/L: 14.1742

Surface and Volume Properties
Accessible surface: 642.271	Positive charged surface: 479.603	Negative charged surface: 162.668	Volume: 373.75
Hydrophobic surface: 446.223	Hydrophilic surface: 196.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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

MMs01997457
IFLAB-ZINC02707772