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MMsINC code: MMs00271459

Type: Ionized
Formula: C₁₆H₂₀N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C[NH2+]C(C)c1ccccc1)C

InChI:

InChI=1/C16H19N5O2/c1-10(11-7-5-4-6-8-11)17-9-12-18-13-14(19-12)20(2)16(23)21(3)15(13)22/h4-8,10,17H,9H2,1-3H3,(H,18,19)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.7737 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -2.43736	SlogP: 1.238	Reactive groups: 0

Topological Properties
Globularity: 0.0616554	Sterimol/B1: 1.98148	Sterimol/B2: 2.93497	Sterimol/B3: 5.50611
Sterimol/B4: 6.13934	Sterimol/L: 16.7039

Surface and Volume Properties
Accessible surface: 577.333	Positive charged surface: 418.025	Negative charged surface: 159.308	Volume: 303.25
Hydrophobic surface: 420.362	Hydrophilic surface: 156.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00271458
ASINEX-ZINC02442815