MMsINC Database Search


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MMsINC code: MMs00978947

Type: Neutral
Formula: C₂₀H₂₁FN₂O

SMILES:

Fc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C20H21FN2O/c1-2-14-5-7-15(8-6-14)19-22-13-3-4-18(22)20(24)23(19)17-11-9-16(21)10-12-17/h5-12,18-19H,2-4,13H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3934 kcal/mol

Physical Properties
Molecular Weight: 324.399 g/mol	logS: -5.01284	SlogP: 3.99337	Reactive groups: 0

Topological Properties
Globularity: 0.153921	Sterimol/B1: 2.70701	Sterimol/B2: 4.74609	Sterimol/B3: 5.18385
Sterimol/B4: 7.40963	Sterimol/L: 13.6511

Surface and Volume Properties
Accessible surface: 561.69	Positive charged surface: 345.177	Negative charged surface: 216.513	Volume: 318
Hydrophobic surface: 512.575	Hydrophilic surface: 49.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.