MMsINC Database Search


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MMsINC code: MMs00983568

Type: Neutral
Formula: C₂₀H₂₈FN₆+

SMILES:

Fc1ccc(cc1)-c1n2N=C(NCCC[NH+](CCC)CCC)C=Cc2nn1

InChI:

InChI=1/C20H27FN6/c1-3-13-26(14-4-2)15-5-12-22-18-10-11-19-23-24-20(27(19)25-18)16-6-8-17(21)9-7-16/h6-11H,3-5,12-15H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4114 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -4.83056	SlogP: 1.9572	Reactive groups: 0

Topological Properties
Globularity: 0.061735	Sterimol/B1: 2.52583	Sterimol/B2: 3.11457	Sterimol/B3: 6.24279
Sterimol/B4: 8.60273	Sterimol/L: 19.8493

Surface and Volume Properties
Accessible surface: 695.969	Positive charged surface: 457.67	Negative charged surface: 238.298	Volume: 376
Hydrophobic surface: 551.67	Hydrophilic surface: 144.299

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

MMs00983569
CHEMDIV-ZINC05051550