MMsINC Database Search


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MMsINC code: MMs00335698

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)C(N1C=CC=CC1=O)C(=O)NCCCC

InChI:

InChI=1/C18H19FN2O3/c1-2-3-11-20-18(24)16(21-12-5-4-6-15(21)22)17(23)13-7-9-14(19)10-8-13/h4-10,12,16H,2-3,11H2,1H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.004 kcal/mol

Physical Properties
Molecular Weight: 330.359 g/mol	logS: -4.19535	SlogP: 2.2054	Reactive groups: 0

Topological Properties
Globularity: 0.112862	Sterimol/B1: 2.9532	Sterimol/B2: 3.7031	Sterimol/B3: 3.73398
Sterimol/B4: 8.40749	Sterimol/L: 15.7492

Surface and Volume Properties
Accessible surface: 572.973	Positive charged surface: 329.562	Negative charged surface: 243.411	Volume: 308.5
Hydrophobic surface: 487.773	Hydrophilic surface: 85.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.