MMsINC Database Search


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

MMsINC code: MMs00403431

Type: Ionized
Formula: C₁₉H₂₆FN₆O+

SMILES:

Fc1cc(ccc1)C(=O)NC1CC[NH+](CC1)Cc1nnnn1C1CCCC1

InChI:

InChI=1/C19H25FN6O/c20-15-5-3-4-14(12-15)19(27)21-16-8-10-25(11-9-16)13-18-22-23-24-26(18)17-6-1-2-7-17/h3-5,12,16-17H,1-2,6-11,13H2,(H,21,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5355 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -2.6521	SlogP: 1.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0482933	Sterimol/B1: 2.74555	Sterimol/B2: 3.23229	Sterimol/B3: 4.96606
Sterimol/B4: 5.14307	Sterimol/L: 21.015

Surface and Volume Properties
Accessible surface: 650.373	Positive charged surface: 423.308	Negative charged surface: 193.008	Volume: 358.25
Hydrophobic surface: 564.941	Hydrophilic surface: 85.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00403430
ASINEX-ZINC04910274