MMsINC Database Search


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MMsINC code: MMs01207136

Type: Neutral
Formula: C₂₀H₂₅FN₂O

SMILES:

Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)NC(C)C

InChI:

InChI=1/C20H25FN2O/c1-13(2)22-20(24)19-14(3)17-6-4-5-7-18(17)23(19)12-15-8-10-16(21)11-9-15/h8-11,13H,4-7,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5857 kcal/mol

Physical Properties
Molecular Weight: 328.431 g/mol	logS: -3.98774	SlogP: 4.26726	Reactive groups: 0

Topological Properties
Globularity: 0.155839	Sterimol/B1: 2.12627	Sterimol/B2: 2.31404	Sterimol/B3: 5.44243
Sterimol/B4: 10.0848	Sterimol/L: 13.9251

Surface and Volume Properties
Accessible surface: 581.007	Positive charged surface: 379.88	Negative charged surface: 201.128	Volume: 334.75
Hydrophobic surface: 500.118	Hydrophilic surface: 80.889

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.