MMsINC Database Search


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

MMsINC code: MMs01191033

Type: Neutral
Formula: C₂₀H₂₂FN₃O

SMILES:

Fc1ccc(cc1)Cn1c2c(cc1C(=O)NCC(C)C)cc(N)cc2

InChI:

InChI=1/C20H22FN3O/c1-13(2)11-23-20(25)19-10-15-9-17(22)7-8-18(15)24(19)12-14-3-5-16(21)6-4-14/h3-10,13H,11-12,22H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6027 kcal/mol

Physical Properties
Molecular Weight: 339.414 g/mol	logS: -4.38235	SlogP: 4.0631	Reactive groups: 0

Topological Properties
Globularity: 0.0895403	Sterimol/B1: 2.32435	Sterimol/B2: 4.98869	Sterimol/B3: 5.27975
Sterimol/B4: 7.78765	Sterimol/L: 15.4142

Surface and Volume Properties
Accessible surface: 601.428	Positive charged surface: 364.912	Negative charged surface: 230.447	Volume: 334
Hydrophobic surface: 460.991	Hydrophilic surface: 140.437

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