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MMsINC code: MMs03203344

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)C=1c2nc(cn2C=CC=1)-c1ccccc1

InChI:

InChI=1/C18H20N4O/c1-21(2)12-10-19-18(23)15-9-6-11-22-13-16(20-17(15)22)14-7-4-3-5-8-14/h3-9,11,13H,10,12H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1769 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -3.06656	SlogP: 0.6785	Reactive groups: 0

Topological Properties
Globularity: 0.0339107	Sterimol/B1: 2.39856	Sterimol/B2: 4.28927	Sterimol/B3: 5.72268
Sterimol/B4: 7.55531	Sterimol/L: 16.0692

Surface and Volume Properties
Accessible surface: 586.173	Positive charged surface: 403.164	Negative charged surface: 183.01	Volume: 316.75
Hydrophobic surface: 474.748	Hydrophilic surface: 111.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03203343
PUBCHEM-ZINC05115295