MMsINC Database Search


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MMsINC code: MMs01205082

Type: Neutral
Formula: C₂₅H₂₇FN₂O

SMILES:

Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C25H27FN2O/c1-18-22-10-6-7-11-23(22)28(17-20-12-14-21(26)15-13-20)24(18)25(29)27(2)16-19-8-4-3-5-9-19/h3-5,8-9,12-15H,6-7,10-11,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2082 kcal/mol

Physical Properties
Molecular Weight: 390.502 g/mol	logS: -4.99523	SlogP: 5.66766	Reactive groups: 0

Topological Properties
Globularity: 0.148588	Sterimol/B1: 2.7064	Sterimol/B2: 3.68959	Sterimol/B3: 5.74835
Sterimol/B4: 8.41386	Sterimol/L: 15.6167

Surface and Volume Properties
Accessible surface: 641.009	Positive charged surface: 416.768	Negative charged surface: 224.241	Volume: 395.375
Hydrophobic surface: 610.944	Hydrophilic surface: 30.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.