MMsINC Database Search


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

MMsINC code: MMs03463344

Type: Neutral
Formula: C₂₂H₂₆FN₅O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CCCN(CC1)c1ncccc1NC(C)C

InChI:

InChI=1/C22H26FN5O/c1-15(2)25-19-5-3-8-24-21(19)27-9-4-10-28(12-11-27)22(29)20-14-16-13-17(23)6-7-18(16)26-20/h3,5-8,13-15,25-26H,4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.146 kcal/mol

Physical Properties
Molecular Weight: 395.482 g/mol	logS: -3.73918	SlogP: 3.8748	Reactive groups: 0

Topological Properties
Globularity: 0.13484	Sterimol/B1: 2.3728	Sterimol/B2: 3.52667	Sterimol/B3: 6.96883
Sterimol/B4: 7.53162	Sterimol/L: 17.1343

Surface and Volume Properties
Accessible surface: 661.174	Positive charged surface: 427.166	Negative charged surface: 228.294	Volume: 380.25
Hydrophobic surface: 568.088	Hydrophilic surface: 93.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.