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MMsINC code: MMs03533541

Type: Ionized
Formula: C₁₆H₂₂N₆O₂+2

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)Cc1ccccc1)NCCC[NH3+])C

InChI:

InChI=1/C16H20N6O2/c1-21-13-12(14(23)20-16(21)24)22(10-11-6-3-2-4-7-11)15(19-13)18-9-5-8-17/h2-4,6-7H,5,8-10,17H2,1H3,(H2,18,19,20,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.6188 kcal/mol

Physical Properties
Molecular Weight: 330.392 g/mol	logS: -2.80477	SlogP: -0.0396	Reactive groups: 0

Topological Properties
Globularity: 0.109318	Sterimol/B1: 2.0838	Sterimol/B2: 3.55995	Sterimol/B3: 4.6076
Sterimol/B4: 9.45002	Sterimol/L: 14.9956

Surface and Volume Properties
Accessible surface: 586.085	Positive charged surface: 446.489	Negative charged surface: 139.596	Volume: 317
Hydrophobic surface: 354.009	Hydrophilic surface: 232.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 5
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:

MMs03533540
PUBCHEM-ZINC06083327