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MMsINC code: MMs01970930

Type: Neutral
Formula: C₂₁H₃₀N₅+

SMILES:

[NH+](CCCNc1ncnc2n(CCc3ccccc3)c(C)c(c12)C)(C)C

InChI:

InChI=1/C21H29N5/c1-16-17(2)26(14-11-18-9-6-5-7-10-18)21-19(16)20(23-15-24-21)22-12-8-13-25(3)4/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3783 kcal/mol

Physical Properties
Molecular Weight: 352.506 g/mol	logS: -4.19493	SlogP: 2.50371	Reactive groups: 0

Topological Properties
Globularity: 0.0185095	Sterimol/B1: 2.5576	Sterimol/B2: 3.01387	Sterimol/B3: 3.21361
Sterimol/B4: 7.71962	Sterimol/L: 21.8483

Surface and Volume Properties
Accessible surface: 688.551	Positive charged surface: 527.566	Negative charged surface: 155.79	Volume: 380.375
Hydrophobic surface: 563.26	Hydrophilic surface: 125.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01970931
IBS-ZINC06760404