MMsINC Database Search


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

MMsINC code: MMs01149223

Type: Neutral
Formula: C₂₁H₂₇FN₄O₂

SMILES:

Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NCCCCC

InChI:

InChI=1/C21H27FN4O2/c1-3-4-5-11-23-20(27)10-12-26(15-17-6-8-18(22)9-7-17)21(28)19-14-24-16(2)13-25-19/h6-9,13-14H,3-5,10-12,15H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9332 kcal/mol

Physical Properties
Molecular Weight: 386.471 g/mol	logS: -3.05184	SlogP: 3.52942	Reactive groups: 0

Topological Properties
Globularity: 0.0536066	Sterimol/B1: 3.32776	Sterimol/B2: 4.17833	Sterimol/B3: 4.28505
Sterimol/B4: 9.08382	Sterimol/L: 19.8962

Surface and Volume Properties
Accessible surface: 699.964	Positive charged surface: 484.66	Negative charged surface: 215.304	Volume: 383.5
Hydrophobic surface: 585.968	Hydrophilic surface: 113.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.