MMsINC Database Search


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MMsINC code: MMs01132927

Type: Neutral
Formula: C₂₃H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCOC)-c1ccc(cc1)C

InChI:

InChI=1/C23H25FN2O2/c1-16-5-11-20(12-6-16)26-17(2)21(23(27)25-13-4-14-28-3)15-22(26)18-7-9-19(24)10-8-18/h5-12,15H,4,13-14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9348 kcal/mol

Physical Properties
Molecular Weight: 380.463 g/mol	logS: -5.51398	SlogP: 4.66654	Reactive groups: 0

Topological Properties
Globularity: 0.0258386	Sterimol/B1: 2.958	Sterimol/B2: 3.38877	Sterimol/B3: 3.4965
Sterimol/B4: 8.85152	Sterimol/L: 20.4508

Surface and Volume Properties
Accessible surface: 686.232	Positive charged surface: 451.235	Negative charged surface: 234.997	Volume: 379.125
Hydrophobic surface: 630.247	Hydrophilic surface: 55.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.