MMsINC Database Search


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MMsINC code: MMs00121423

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NCCC(C)C)cc1

InChI:

InChI=1/C16H21FN2O2/c1-11(2)7-8-18-16(21)12-9-15(20)19(10-12)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0439 kcal/mol

Physical Properties
Molecular Weight: 292.354 g/mol	logS: -3.29519	SlogP: 2.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0827946	Sterimol/B1: 2.23863	Sterimol/B2: 3.12789	Sterimol/B3: 4.7614
Sterimol/B4: 6.36439	Sterimol/L: 17.192

Surface and Volume Properties
Accessible surface: 552.653	Positive charged surface: 349.661	Negative charged surface: 202.992	Volume: 284.25
Hydrophobic surface: 439.132	Hydrophilic surface: 113.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.