MMsINC Database Search


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

MMsINC code: MMs01678989

Type: Neutral
Formula: C₂₁H₂₆FN₃O₂

SMILES:

Fc1ccc(cc1)CCNC(=O)C(N1CCN(CC1)c1ccccc1O)C

InChI:

InChI=1/C21H26FN3O2/c1-16(21(27)23-11-10-17-6-8-18(22)9-7-17)24-12-14-25(15-13-24)19-4-2-3-5-20(19)26/h2-9,16,26H,10-15H2,1H3,(H,23,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.982 kcal/mol

Physical Properties
Molecular Weight: 371.456 g/mol	logS: -3.6212	SlogP: 2.40067	Reactive groups: 0

Topological Properties
Globularity: 0.0461506	Sterimol/B1: 2.12982	Sterimol/B2: 3.47267	Sterimol/B3: 4.17986
Sterimol/B4: 7.62897	Sterimol/L: 20.5881

Surface and Volume Properties
Accessible surface: 665.842	Positive charged surface: 433.81	Negative charged surface: 232.032	Volume: 362.5
Hydrophobic surface: 553.863	Hydrophilic surface: 111.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01678990
ENAMINE-ZINC06587281