MMsINC Database Search


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MMsINC code: MMs00785932

Type: Neutral
Formula: C₂₁H₂₇FN₂O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)C12CC(CC1)C(C)(C)C2=C

InChI:

InChI=1/C21H27FN2O/c1-15-20(2,3)16-8-9-21(15,14-16)19(25)24-12-10-23(11-13-24)18-7-5-4-6-17(18)22/h4-7,16H,1,8-14H2,2-3H3/t16-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.444 kcal/mol

Physical Properties
Molecular Weight: 342.458 g/mol	logS: -5.10503	SlogP: 3.8568	Reactive groups: 0

Topological Properties
Globularity: 0.129601	Sterimol/B1: 2.15204	Sterimol/B2: 4.17733	Sterimol/B3: 4.21927
Sterimol/B4: 7.286	Sterimol/L: 15.8134

Surface and Volume Properties
Accessible surface: 564.902	Positive charged surface: 370.207	Negative charged surface: 194.695	Volume: 340.625
Hydrophobic surface: 480.44	Hydrophilic surface: 84.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.