MMsINC Database Search


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

MMsINC code: MMs00788000

Type: Neutral
Formula: C₂₀H₂₁FN₄O

SMILES:

Fc1ccc(cc1)CNc1nc(nn1C(=O)CCC)-c1ccc(cc1)C

InChI:

InChI=1/C20H21FN4O/c1-3-4-18(26)25-20(22-13-15-7-11-17(21)12-8-15)23-19(24-25)16-9-5-14(2)6-10-16/h5-12H,3-4,13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0411 kcal/mol

Physical Properties
Molecular Weight: 352.413 g/mol	logS: -6.60971	SlogP: 4.71142	Reactive groups: 0

Topological Properties
Globularity: 0.0408565	Sterimol/B1: 2.25077	Sterimol/B2: 3.61828	Sterimol/B3: 3.62101
Sterimol/B4: 11.1663	Sterimol/L: 18.4018

Surface and Volume Properties
Accessible surface: 661.175	Positive charged surface: 410.586	Negative charged surface: 250.589	Volume: 343.125
Hydrophobic surface: 567.467	Hydrophilic surface: 93.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.