MMsINC Database Search


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

MMsINC code: MMs00392250

Type: Neutral
Formula: C₂₁H₂₇FN₆+2

SMILES:

Fc1ccccc1C([NH+]1CC[NH+](CC1)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C21H25FN6/c1-26-13-15-27(16-14-26)20(18-9-5-6-10-19(18)22)21-23-24-25-28(21)12-11-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.104 kcal/mol

Physical Properties
Molecular Weight: 382.487 g/mol	logS: -2.82294	SlogP: -0.08063	Reactive groups: 0

Topological Properties
Globularity: 0.112413	Sterimol/B1: 3.03981	Sterimol/B2: 4.61073	Sterimol/B3: 4.97713
Sterimol/B4: 6.30014	Sterimol/L: 17.2346

Surface and Volume Properties
Accessible surface: 625.969	Positive charged surface: 417.835	Negative charged surface: 175.199	Volume: 385.375
Hydrophobic surface: 541.363	Hydrophilic surface: 84.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs00392252
ASINEX-ZINC04875435