MMsINC Database Search


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

MMsINC code: MMs00382213

Type: Neutral
Formula: C₂₃H₂₅FN₂O₃

SMILES:

Fc1ccccc1C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(17-12-8-9-13-18(17)24)19(22(28)23(26)29)21(27)16-10-6-5-7-11-16/h5-13,20,28H,3-4,14-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0982 kcal/mol

Physical Properties
Molecular Weight: 396.462 g/mol	logS: -4.70989	SlogP: 3.8413	Reactive groups: 1

Topological Properties
Globularity: 0.138973	Sterimol/B1: 3.6796	Sterimol/B2: 4.27796	Sterimol/B3: 5.45505
Sterimol/B4: 6.38327	Sterimol/L: 16.6339

Surface and Volume Properties
Accessible surface: 635.182	Positive charged surface: 386.74	Negative charged surface: 248.442	Volume: 382.125
Hydrophobic surface: 495.16	Hydrophilic surface: 140.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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