MMsINC Database Search


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MMsINC code: MMs00418234

Type: Neutral
Formula: C₁₅H₂₁FN₂O

SMILES:

Fc1ccc(cc1)CNCC(=O)N1CCCCC1C

InChI:

InChI=1/C15H21FN2O/c1-12-4-2-3-9-18(12)15(19)11-17-10-13-5-7-14(16)8-6-13/h5-8,12,17H,2-4,9-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8076 kcal/mol

Physical Properties
Molecular Weight: 264.344 g/mol	logS: -2.5683	SlogP: 2.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0708237	Sterimol/B1: 2.24987	Sterimol/B2: 3.33869	Sterimol/B3: 4.01845
Sterimol/B4: 6.57783	Sterimol/L: 16.1148

Surface and Volume Properties
Accessible surface: 516.445	Positive charged surface: 356.258	Negative charged surface: 160.187	Volume: 266.375
Hydrophobic surface: 457.652	Hydrophilic surface: 58.793

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.