MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01709504

Type: Ionized
Formula: C₁₈H₂₁F₂N₄O₂+

SMILES:

FC(F)Oc1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C18H20F2N4O2/c19-18(20)26-15-6-4-14(5-7-15)22-17(25)13-23-9-11-24(12-10-23)16-3-1-2-8-21-16/h1-8,18H,9-13H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.026 kcal/mol

Physical Properties
Molecular Weight: 363.388 g/mol	logS: -2.51843	SlogP: 1.4465	Reactive groups: 0

Topological Properties
Globularity: 0.0399259	Sterimol/B1: 2.43864	Sterimol/B2: 2.57592	Sterimol/B3: 4.79714
Sterimol/B4: 5.79959	Sterimol/L: 20.9796

Surface and Volume Properties
Accessible surface: 627.992	Positive charged surface: 423.144	Negative charged surface: 204.848	Volume: 336.125
Hydrophobic surface: 456.79	Hydrophilic surface: 171.202

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

search links for this molecule:

Parent related molecule:

MMs01709503
ENAMINE-ZINC06881290