MMsINC Database Search


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MMsINC code: MMs01942722

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N(Cc1cc(OC)ccc1OC)CC=C

InChI:

InChI=1/C21H21FN2O3/c1-4-9-24(13-15-11-17(26-2)6-8-20(15)27-3)21(25)19-12-14-10-16(22)5-7-18(14)23-19/h4-8,10-12,23H,1,9,13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.816 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.52771	SlogP: 4.419	Reactive groups: 0

Topological Properties
Globularity: 0.108716	Sterimol/B1: 2.3025	Sterimol/B2: 4.12673	Sterimol/B3: 6.14767
Sterimol/B4: 6.82197	Sterimol/L: 17.0246

Surface and Volume Properties
Accessible surface: 607.072	Positive charged surface: 385.685	Negative charged surface: 215.745	Volume: 348.25
Hydrophobic surface: 521.998	Hydrophilic surface: 85.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.