MMsINC Database Search


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MMsINC code: MMs00092944

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1ccccc1C1N(CCN2CCNCC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-4-2-3-5-14(13)19)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,15-16,20H,6-11H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3198 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -2.10905	SlogP: 0.484	Reactive groups: 0

Topological Properties
Globularity: 0.141428	Sterimol/B1: 2.56048	Sterimol/B2: 3.21591	Sterimol/B3: 5.10281
Sterimol/B4: 9.03797	Sterimol/L: 14.805

Surface and Volume Properties
Accessible surface: 586.112	Positive charged surface: 383.721	Negative charged surface: 202.392	Volume: 323.875
Hydrophobic surface: 449.247	Hydrophilic surface: 136.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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