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MMsINC code: MMs02404433

Type: Neutral
Formula: C₂₀H₂₇N₄+

SMILES:

[NH+]1(CC1)CCCN/C(=N/c1ccccc1C)/Nc1ccccc1C

InChI:

InChI=1/C20H26N4/c1-16-8-3-5-10-18(16)22-20(21-12-7-13-24-14-15-24)23-19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3,(H2,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1459 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -3.89187	SlogP: 2.28124	Reactive groups: 1

Topological Properties
Globularity: 0.133791	Sterimol/B1: 2.26849	Sterimol/B2: 3.37472	Sterimol/B3: 5.26933
Sterimol/B4: 10.7443	Sterimol/L: 16.4892

Surface and Volume Properties
Accessible surface: 658.899	Positive charged surface: 476.677	Negative charged surface: 182.222	Volume: 354.25
Hydrophobic surface: 631.281	Hydrophilic surface: 27.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs02404434
NCID-ZINC04775883