MMsINC Database Search


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MMsINC code: MMs00098089

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1cc(ccc1)C1N(CCN2CCNCC2)C(=O)C(=O)C1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3138 kcal/mol

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

Topological Properties
Globularity: 0.158123	Sterimol/B1: 2.56277	Sterimol/B2: 3.0479	Sterimol/B3: 5.34944
Sterimol/B4: 8.9951	Sterimol/L: 14.8016

Surface and Volume Properties
Accessible surface: 586.678	Positive charged surface: 379.916	Negative charged surface: 206.761	Volume: 323.75
Hydrophobic surface: 450.418	Hydrophilic surface: 136.26

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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