MMsINC Database Search


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

CHEMDIV-ZINC04572036

MMsINC code: MMs00938145

Type: Ionized
Formula: C₂₃H₂₆FN₄O+

SMILES:

Fc1ccccc1C(=O)Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1

InChI:

InChI=1/C23H25FN4O/c1-3-27-10-12-28(13-11-27)22-14-16(2)19-15-17(8-9-21(19)26-22)25-23(29)18-6-4-5-7-20(18)24/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.441 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -5.30053	SlogP: 2.65942	Reactive groups: 0

Topological Properties
Globularity: 0.036431	Sterimol/B1: 2.23473	Sterimol/B2: 3.11248	Sterimol/B3: 5.22225
Sterimol/B4: 6.60135	Sterimol/L: 21.5576

Surface and Volume Properties
Accessible surface: 683.479	Positive charged surface: 458.093	Negative charged surface: 221.111	Volume: 388.375
Hydrophobic surface: 572.217	Hydrophilic surface: 111.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00938144
CHEMDIV-ZINC04572036