MMsINC Database Search


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

MMsINC code: MMs01206335

Type: Ionized
Formula: C₁₉H₂₆FN₄O+

SMILES:

Fc1ccc(-n2ncc(C(=O)N3CC[NH+](CC3)CC)c2CCC)cc1

InChI:

InChI=1/C19H25FN4O/c1-3-5-18-17(19(25)23-12-10-22(4-2)11-13-23)14-21-24(18)16-8-6-15(20)7-9-16/h6-9,14H,3-5,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7206 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -3.25384	SlogP: 1.32447	Reactive groups: 0

Topological Properties
Globularity: 0.091279	Sterimol/B1: 2.32165	Sterimol/B2: 2.99227	Sterimol/B3: 4.82874
Sterimol/B4: 8.99615	Sterimol/L: 17.4416

Surface and Volume Properties
Accessible surface: 613.154	Positive charged surface: 428.95	Negative charged surface: 184.204	Volume: 348.375
Hydrophobic surface: 508.992	Hydrophilic surface: 104.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01206334
COMGENEX-ZINC06774310