MMsINC Database Search


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MMsINC code: MMs01238481

Type: Neutral
Formula: C₂₂H₁₈ClFN₂O₂

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1COc1ccccc1OC)cccc2

InChI:

InChI=1/C22H18ClFN2O2/c1-27-20-11-4-5-12-21(20)28-14-22-25-18-9-2-3-10-19(18)26(22)13-15-16(23)7-6-8-17(15)24/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.089 kcal/mol

Physical Properties
Molecular Weight: 396.849 g/mol	logS: -6.19624	SlogP: 5.9975	Reactive groups: 0

Topological Properties
Globularity: 0.114696	Sterimol/B1: 2.19719	Sterimol/B2: 2.93107	Sterimol/B3: 5.61137
Sterimol/B4: 9.25011	Sterimol/L: 14.9349

Surface and Volume Properties
Accessible surface: 624.483	Positive charged surface: 367.016	Negative charged surface: 257.467	Volume: 359.25
Hydrophobic surface: 572.65	Hydrophilic surface: 51.833

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

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Ions/Tautomers related molecules: no related molecules available.