MMsINC Database Search


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MMsINC code: MMs02353037

Type: Ionized
Formula: C₁₈H₂₆N₅+

SMILES:

[NH+](CCCNc1c2c(nc3c1ccc(c3)C)n(nc2C)C)(C)C

InChI:

InChI=1/C18H25N5/c1-12-7-8-14-15(11-12)20-18-16(13(2)21-23(18)5)17(14)19-9-6-10-22(3)4/h7-8,11H,6,9-10H2,1-5H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9765 kcal/mol

Physical Properties
Molecular Weight: 312.441 g/mol	logS: -4.04625	SlogP: 2.04404	Reactive groups: 0

Topological Properties
Globularity: 0.0457197	Sterimol/B1: 2.39639	Sterimol/B2: 3.15363	Sterimol/B3: 3.3725
Sterimol/B4: 9.43018	Sterimol/L: 16.7175

Surface and Volume Properties
Accessible surface: 603.393	Positive charged surface: 484.632	Negative charged surface: 109.629	Volume: 333.875
Hydrophobic surface: 498.157	Hydrophilic surface: 105.236

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

search links for this molecule:

Parent related molecule:

MMs02353035
NCID-ZINC01729962