MMsINC Database Search


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MMsINC code: MMs03154300

Type: Neutral
Formula: C₁₉H₁₉ClFN₃O

SMILES:

Clc1ccc(cc1)CNc1ncc(n1CCOC)-c1ccc(F)cc1

InChI:

InChI=1/C19H19ClFN3O/c1-25-11-10-24-18(15-4-8-17(21)9-5-15)13-23-19(24)22-12-14-2-6-16(20)7-3-14/h2-9,13H,10-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2837 kcal/mol

Physical Properties
Molecular Weight: 359.832 g/mol	logS: -5.6163	SlogP: 5.1339	Reactive groups: 0

Topological Properties
Globularity: 0.053032	Sterimol/B1: 2.38831	Sterimol/B2: 3.20314	Sterimol/B3: 4.0483
Sterimol/B4: 8.95585	Sterimol/L: 18.7703

Surface and Volume Properties
Accessible surface: 626.446	Positive charged surface: 374.007	Negative charged surface: 252.438	Volume: 335.5
Hydrophobic surface: 582.505	Hydrophilic surface: 43.941

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.