MMsINC Database Search


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

MMsINC code: MMs00818807

Type: Neutral
Formula: C₂₃H₂₆FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)c2nc3c(c(OC)c(OC)c(OC)c3)c(c2)C)cc1

InChI:

InChI=1/C23H26FN3O3/c1-15-13-20(25-18-14-19(28-2)22(29-3)23(30-4)21(15)18)27-11-9-26(10-12-27)17-7-5-16(24)6-8-17/h5-8,13-14H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=243.966 kcal/mol

Physical Properties
Molecular Weight: 411.477 g/mol	logS: -5.00272	SlogP: 4.03472	Reactive groups: 0

Topological Properties
Globularity: 0.042312	Sterimol/B1: 2.25464	Sterimol/B2: 3.28277	Sterimol/B3: 3.69827
Sterimol/B4: 9.67005	Sterimol/L: 20.2824

Surface and Volume Properties
Accessible surface: 679.749	Positive charged surface: 514.251	Negative charged surface: 161.03	Volume: 390.625
Hydrophobic surface: 627.743	Hydrophilic surface: 52.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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.