MMsINC Database Search


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MMsINC code: MMs01454604

Type: Neutral
Formula: C₁₈H₂₁FN₂O

SMILES:

Fc1cc(ccc1)CN(CC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C18H21FN2O/c1-14(16-8-4-3-5-9-16)20-18(22)13-21(2)12-15-7-6-10-17(19)11-15/h3-11,14H,12-13H2,1-2H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8394 kcal/mol

Physical Properties
Molecular Weight: 300.377 g/mol	logS: -3.81899	SlogP: 3.4968	Reactive groups: 0

Topological Properties
Globularity: 0.0684677	Sterimol/B1: 1.969	Sterimol/B2: 3.19502	Sterimol/B3: 4.5105
Sterimol/B4: 5.92976	Sterimol/L: 18.2065

Surface and Volume Properties
Accessible surface: 582.054	Positive charged surface: 357.444	Negative charged surface: 224.609	Volume: 302.375
Hydrophobic surface: 525.359	Hydrophilic surface: 56.695

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

MMs01454605
ENAMINE-ZINC03456923