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MMsINC code: MMs01885186

Type: Ionized
Formula: C₁₆H₂₀N₅O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCN1CC[NH2+]CC1

InChI:

InChI=1/C16H19N5O/c22-16-15-14(12-3-1-2-4-13(12)19-15)18-11-21(16)10-9-20-7-5-17-6-8-20/h1-4,11,17,19H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5738 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -2.21384	SlogP: 0.1625	Reactive groups: 0

Topological Properties
Globularity: 0.0366371	Sterimol/B1: 2.63829	Sterimol/B2: 2.97677	Sterimol/B3: 4.1351
Sterimol/B4: 4.71676	Sterimol/L: 17.9846

Surface and Volume Properties
Accessible surface: 550.687	Positive charged surface: 410.735	Negative charged surface: 134.359	Volume: 292.75
Hydrophobic surface: 389.948	Hydrophilic surface: 160.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01885185
IBS-ZINC04337866