MMsINC Database Search


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MMsINC code: MMs00893800

Type: Neutral
Formula: C₂₁H₂₉FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)(C(=O)NC1CCCCCCC1)C

InChI:

InChI=1/C21H29FN2O2/c1-21(20(26)23-18-7-5-3-2-4-6-8-18)14-13-19(25)24(21)15-16-9-11-17(22)12-10-16/h9-12,18H,2-8,13-15H2,1H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.417 kcal/mol

Physical Properties
Molecular Weight: 360.473 g/mol	logS: -4.95389	SlogP: 4.2023	Reactive groups: 0

Topological Properties
Globularity: 0.142819	Sterimol/B1: 2.45054	Sterimol/B2: 4.4127	Sterimol/B3: 5.3134
Sterimol/B4: 6.48457	Sterimol/L: 16.3446

Surface and Volume Properties
Accessible surface: 595.66	Positive charged surface: 379.908	Negative charged surface: 215.752	Volume: 355.125
Hydrophobic surface: 531.677	Hydrophilic surface: 63.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.