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MMsINC code: MMs03106866

Type: Ionized
Formula: C₁₈H₂₁N₆O+

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cncnc1NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C18H20N6O/c1-24(2)18(25)14-5-3-13(4-6-14)16-10-20-12-23-17(16)21-8-7-15-9-19-11-22-15/h3-6,9-12H,7-8H2,1-2H3,(H,19,22)(H,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6845 kcal/mol

Physical Properties
Molecular Weight: 337.407 g/mol	logS: -3.4241	SlogP: 1.64217	Reactive groups: 0

Topological Properties
Globularity: 0.0522734	Sterimol/B1: 2.43851	Sterimol/B2: 3.12678	Sterimol/B3: 4.05063
Sterimol/B4: 9.16429	Sterimol/L: 17.6318

Surface and Volume Properties
Accessible surface: 636.304	Positive charged surface: 537.234	Negative charged surface: 97.942	Volume: 334
Hydrophobic surface: 419.142	Hydrophilic surface: 217.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs03106865
PUBCHEM-ZINC04239409