MMsINC Database Search


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MMsINC code: MMs03652821

Type: Neutral
Formula: C₁₆H₂₃FN₂O

SMILES:

Fc1ccc(cc1)CN(C(=O)NCCC)C1CCCC1

InChI:

InChI=1/C16H23FN2O/c1-2-11-18-16(20)19(15-5-3-4-6-15)12-13-7-9-14(17)10-8-13/h7-10,15H,2-6,11-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6705 kcal/mol

Physical Properties
Molecular Weight: 278.371 g/mol	logS: -3.04612	SlogP: 3.9563	Reactive groups: 0

Topological Properties
Globularity: 0.134819	Sterimol/B1: 3.08945	Sterimol/B2: 4.5397	Sterimol/B3: 5.50278
Sterimol/B4: 5.70771	Sterimol/L: 13.8095

Surface and Volume Properties
Accessible surface: 521.492	Positive charged surface: 345.796	Negative charged surface: 175.696	Volume: 282.75
Hydrophobic surface: 462.96	Hydrophilic surface: 58.532

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

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Ions/Tautomers related molecules: no related molecules available.