MMsINC Database Search


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MMsINC code: MMs03139943

Type: Neutral
Formula: C₂₁H₁₄ClFN₂O₂

SMILES:

Clc1cc(ccc1F)-c1oc(cc1)\C=C(/C(=O)NCc1ccccc1)\C#N

InChI:

InChI=1/C21H14ClFN2O2/c22-18-11-15(6-8-19(18)23)20-9-7-17(27-20)10-16(12-24)21(26)25-13-14-4-2-1-3-5-14/h1-11H,13H2,(H,25,26)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2997 kcal/mol

Physical Properties
Molecular Weight: 380.806 g/mol	logS: -7.36771	SlogP: 5.22888	Reactive groups: 0

Topological Properties
Globularity: 0.0270342	Sterimol/B1: 3.1448	Sterimol/B2: 3.61722	Sterimol/B3: 3.61762
Sterimol/B4: 7.58846	Sterimol/L: 19.3745

Surface and Volume Properties
Accessible surface: 640.711	Positive charged surface: 291.199	Negative charged surface: 349.512	Volume: 346.5
Hydrophobic surface: 544.06	Hydrophilic surface: 96.651

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.