MMsINC Database Search


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MMsINC code: MMs01687306

Type: Neutral
Formula: C₂₂H₁₈FNO₂

SMILES:

Fc1ccc(cc1)CN(CC1=CC(Oc2c1c1c(cc2)cccc1)=O)C

InChI:

InChI=1/C22H18FNO2/c1-24(13-15-6-9-18(23)10-7-15)14-17-12-21(25)26-20-11-8-16-4-2-3-5-19(16)22(17)20/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.312 kcal/mol

Physical Properties
Molecular Weight: 347.389 g/mol	logS: -6.61924	SlogP: 4.6797	Reactive groups: 0

Topological Properties
Globularity: 0.199076	Sterimol/B1: 3.95014	Sterimol/B2: 4.07723	Sterimol/B3: 4.37745
Sterimol/B4: 8.1686	Sterimol/L: 13.4299

Surface and Volume Properties
Accessible surface: 562.822	Positive charged surface: 313.45	Negative charged surface: 242.322	Volume: 329.25
Hydrophobic surface: 485.739	Hydrophilic surface: 77.083

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

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Ions/Tautomers related molecules

MMs01687307
ENAMINE-ZINC06625483