MMsINC Database Search


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MMsINC code: MMs01126559

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN(Cc1oc(cc1)C)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H21FN2O2/c1-15-4-3-5-19(12-15)23-21(25)24(14-20-11-6-16(2)26-20)13-17-7-9-18(22)10-8-17/h3-12H,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8588 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -5.69186	SlogP: 5.80264	Reactive groups: 0

Topological Properties
Globularity: 0.148293	Sterimol/B1: 2.23765	Sterimol/B2: 3.28242	Sterimol/B3: 6.21602
Sterimol/B4: 9.63183	Sterimol/L: 14.5632

Surface and Volume Properties
Accessible surface: 631.006	Positive charged surface: 357.764	Negative charged surface: 273.242	Volume: 345
Hydrophobic surface: 593.218	Hydrophilic surface: 37.788

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.