MMsINC Database Search


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MMsINC code: MMs01067972

Type: Neutral
Formula: C₂₀H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)NC2CCCC2)c(C)c(c1)C(=O)C

InChI:

InChI=1/C20H23FN2O2/c1-13-18(14(2)24)11-19(15-7-9-16(21)10-8-15)23(13)12-20(25)22-17-5-3-4-6-17/h7-11,17H,3-6,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5167 kcal/mol

Physical Properties
Molecular Weight: 342.414 g/mol	logS: -4.16642	SlogP: 4.13042	Reactive groups: 0

Topological Properties
Globularity: 0.0680712	Sterimol/B1: 2.04401	Sterimol/B2: 2.64221	Sterimol/B3: 4.66657
Sterimol/B4: 10.3326	Sterimol/L: 15.9244

Surface and Volume Properties
Accessible surface: 588.396	Positive charged surface: 352.473	Negative charged surface: 235.923	Volume: 335.875
Hydrophobic surface: 518.213	Hydrophilic surface: 70.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.