MMsINC Database Search


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MMsINC code: MMs01126572

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CN(Cc1oc(cc1)C)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H21FN2O3/c1-15-3-10-20(27-15)14-24(13-16-4-6-17(22)7-5-16)21(25)23-18-8-11-19(26-2)12-9-18/h3-12H,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7271 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -5.26832	SlogP: 5.50282	Reactive groups: 0

Topological Properties
Globularity: 0.10826	Sterimol/B1: 2.23867	Sterimol/B2: 2.58879	Sterimol/B3: 5.20779
Sterimol/B4: 12.3443	Sterimol/L: 15.9502

Surface and Volume Properties
Accessible surface: 650.215	Positive charged surface: 392.594	Negative charged surface: 257.621	Volume: 352.5
Hydrophobic surface: 602.872	Hydrophilic surface: 47.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.