MMsINC Database Search


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

MMsINC code: MMs02111093

Type: Ionized
Formula: C₁₈H₂₂FN₄O+

SMILES:

Fc1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)c(cc1)C

InChI:

InChI=1/C18H21FN4O/c1-14-5-6-15(19)12-16(14)21-18(24)13-22-8-10-23(11-9-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5645 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -2.83963	SlogP: 0.87272	Reactive groups: 0

Topological Properties
Globularity: 0.0563167	Sterimol/B1: 2.2167	Sterimol/B2: 2.28734	Sterimol/B3: 5.13571
Sterimol/B4: 6.65373	Sterimol/L: 18.9068

Surface and Volume Properties
Accessible surface: 600.721	Positive charged surface: 413.078	Negative charged surface: 187.643	Volume: 325.5
Hydrophobic surface: 527.459	Hydrophilic surface: 73.262

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:

MMs02111092
KEYORGANICS-ZINC02582794