MMsINC Database Search


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MMsINC code: MMs00906553

Type: Neutral
Formula: C₂₁H₂₉FN₂O₂

SMILES:

Fc1ccccc1C1N(CCCC)C(=O)CN(C1=O)C1CCCCCC1

InChI:

InChI=1/C21H29FN2O2/c1-2-3-14-23-19(25)15-24(16-10-6-4-5-7-11-16)21(26)20(23)17-12-8-9-13-18(17)22/h8-9,12-13,16,20H,2-7,10-11,14-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.524 kcal/mol

Physical Properties
Molecular Weight: 360.473 g/mol	logS: -4.96598	SlogP: 4.156	Reactive groups: 0

Topological Properties
Globularity: 0.120865	Sterimol/B1: 2.30023	Sterimol/B2: 3.40659	Sterimol/B3: 5.10787
Sterimol/B4: 10.4769	Sterimol/L: 15.8476

Surface and Volume Properties
Accessible surface: 618.272	Positive charged surface: 425.374	Negative charged surface: 192.898	Volume: 358.375
Hydrophobic surface: 550.774	Hydrophilic surface: 67.498

Pharmacophoric Properties
Hydrogen bond donors: 0	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.