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MMsINC code: MMs01963652

Type: Ionized
Formula: C₁₇H₂₁N₄O+

SMILES:

O=C(N1CCC2([NH2+]CCc3[nH]cnc23)CC1)c1ccccc1

InChI:

InChI=1/C17H20N4O/c22-16(13-4-2-1-3-5-13)21-10-7-17(8-11-21)15-14(6-9-20-17)18-12-19-15/h1-5,12,20H,6-11H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4452 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -2.58178	SlogP: 0.97217	Reactive groups: 0

Topological Properties
Globularity: 0.108099	Sterimol/B1: 2.38763	Sterimol/B2: 4.75721	Sterimol/B3: 4.77946
Sterimol/B4: 5.33664	Sterimol/L: 15.0967

Surface and Volume Properties
Accessible surface: 528.361	Positive charged surface: 396.964	Negative charged surface: 131.397	Volume: 294.375
Hydrophobic surface: 427.191	Hydrophilic surface: 101.17

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01963651
IBS-ZINC06664425