MMsINC Database Search


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

MMsINC code: MMs00378103

Type: Ionized
Formula: C₂₁H₂₆FN₆+

SMILES:

Fc1ccc(cc1)C(N1CC[NH+](CC1)C)c1nnnn1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4927 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -2.84733	SlogP: 1.33647	Reactive groups: 0

Topological Properties
Globularity: 0.143604	Sterimol/B1: 3.0866	Sterimol/B2: 4.51055	Sterimol/B3: 6.14512
Sterimol/B4: 6.33617	Sterimol/L: 16.5039

Surface and Volume Properties
Accessible surface: 628.855	Positive charged surface: 409.071	Negative charged surface: 184.949	Volume: 378.375
Hydrophobic surface: 547.034	Hydrophilic surface: 81.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00378101
ASINEX-ZINC04847852