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MMsINC code: MMs01036827

Type: Ionized
Formula: C₂₀H₂₇N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[NH+](C)C1CCCCC1

InChI:

InChI=1/C20H26N4O/c1-23(15-8-3-2-4-9-15)12-7-13-24-14-21-18-16-10-5-6-11-17(16)22-19(18)20(24)25/h5-6,10-11,14-15,22H,2-4,7-9,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4206 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -3.97097	SlogP: 2.521	Reactive groups: 0

Topological Properties
Globularity: 0.0413433	Sterimol/B1: 2.22237	Sterimol/B2: 3.07328	Sterimol/B3: 5.29014
Sterimol/B4: 5.30602	Sterimol/L: 20.3586

Surface and Volume Properties
Accessible surface: 623.86	Positive charged surface: 455.81	Negative charged surface: 162.348	Volume: 350.375
Hydrophobic surface: 494.448	Hydrophilic surface: 129.412

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:

MMs01036826
CHEMDIV-ZINC06809310