MMsINC Database Search


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MMsINC code: MMs01748844

Type: Neutral
Formula: C₂₀H₁₇FN₂O

SMILES:

Fc1cc2cc(C(=O)N3CCCc4c3cccc4)c(nc2cc1)C

InChI:

InChI=1/C20H17FN2O/c1-13-17(12-15-11-16(21)8-9-18(15)22-13)20(24)23-10-4-6-14-5-2-3-7-19(14)23/h2-3,5,7-9,11-12H,4,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.776 kcal/mol

Physical Properties
Molecular Weight: 320.367 g/mol	logS: -4.83143	SlogP: 4.27529	Reactive groups: 0

Topological Properties
Globularity: 0.0845313	Sterimol/B1: 2.27617	Sterimol/B2: 2.60304	Sterimol/B3: 4.38746
Sterimol/B4: 7.32605	Sterimol/L: 16.2777

Surface and Volume Properties
Accessible surface: 539.5	Positive charged surface: 310.993	Negative charged surface: 223.971	Volume: 303.125
Hydrophobic surface: 506.503	Hydrophilic surface: 32.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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.