MMsINC Database Search


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

IBS-ZINC06661310

MMsINC code: MMs01961748

Type: Ionized
Formula: C₂₀H₂₅FN₅O₂+

SMILES:

Fc1ccccc1C(=O)NC(C(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1)C

InChI:

InChI=1/C20H24FN5O2/c1-13(25-18(27)14-4-2-3-5-15(14)21)19(28)26-10-7-20(8-11-26)17-16(6-9-24-20)22-12-23-17/h2-5,12-13,24H,6-11H2,1H3,(H,22,23)(H,25,27)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -3.37654	SlogP: 0.61597	Reactive groups: 0

Topological Properties
Globularity: 0.068315	Sterimol/B1: 2.07726	Sterimol/B2: 3.10642	Sterimol/B3: 5.01424
Sterimol/B4: 8.43125	Sterimol/L: 18.4967

Surface and Volume Properties
Accessible surface: 639.068	Positive charged surface: 453.362	Negative charged surface: 185.706	Volume: 364.5
Hydrophobic surface: 486.886	Hydrophilic surface: 152.182

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01961747
IBS-ZINC06661310