MMsINC Database Search


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MMsINC code: MMs02150291

Type: Neutral
Formula: C₂₃H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1[nH]c2c(c1)c(cc(c2)C)C

InChI:

InChI=1/C23H23FN2O2/c1-14-11-15(2)19-13-21(25-20(19)12-14)23(28)26-9-7-17(8-10-26)22(27)16-3-5-18(24)6-4-16/h3-6,11-13,17,25H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2176 kcal/mol

Physical Properties
Molecular Weight: 378.447 g/mol	logS: -5.51877	SlogP: 4.65894	Reactive groups: 0

Topological Properties
Globularity: 0.0563245	Sterimol/B1: 2.10021	Sterimol/B2: 3.52635	Sterimol/B3: 3.98078
Sterimol/B4: 8.58501	Sterimol/L: 17.5464

Surface and Volume Properties
Accessible surface: 648.781	Positive charged surface: 373.124	Negative charged surface: 269.803	Volume: 363
Hydrophobic surface: 574.119	Hydrophilic surface: 74.662

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.