MMsINC Database Search


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MMsINC code: MMs00628507

Type: Neutral
Formula: C₂₀H₂₁FN₂O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)C1CC1c1ccccc1

InChI:

InChI=1/C20H21FN2O/c21-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)17-14-16(17)15-6-2-1-3-7-15/h1-9,16-17H,10-14H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.053 kcal/mol

Physical Properties
Molecular Weight: 324.399 g/mol	logS: -3.63371	SlogP: 3.278	Reactive groups: 0

Topological Properties
Globularity: 0.0634338	Sterimol/B1: 3.27352	Sterimol/B2: 3.40144	Sterimol/B3: 4.74222
Sterimol/B4: 5.49653	Sterimol/L: 18.3971

Surface and Volume Properties
Accessible surface: 590.626	Positive charged surface: 358.3	Negative charged surface: 232.325	Volume: 321.375
Hydrophobic surface: 536.693	Hydrophilic surface: 53.933

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.