MMsINC Database Search


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MMsINC code: MMs02908786

Type: Neutral
Formula: C₂₆H₂₇FN₂

SMILES:

Fc1ccccc1Cn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2

InChI:

InChI=1/C26H27FN2/c1-18(2)16-20-12-14-21(15-13-20)19(3)26-28-24-10-6-7-11-25(24)29(26)17-22-8-4-5-9-23(22)27/h4-15,18-19H,16-17H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0832 kcal/mol

Physical Properties
Molecular Weight: 386.514 g/mol	logS: -7.61757	SlogP: 6.84037	Reactive groups: 0

Topological Properties
Globularity: 0.268201	Sterimol/B1: 2.86367	Sterimol/B2: 4.41304	Sterimol/B3: 7.43747
Sterimol/B4: 7.54135	Sterimol/L: 15.1676

Surface and Volume Properties
Accessible surface: 660.803	Positive charged surface: 408.832	Negative charged surface: 251.971	Volume: 399.875
Hydrophobic surface: 580.794	Hydrophilic surface: 80.009

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

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Ions/Tautomers related molecules: no related molecules available.