MMsINC Database Search


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MMsINC code: MMs01248581

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H18FN3O/c21-16-6-2-4-8-19(16)23-11-13-24(14-12-23)20(25)18-10-9-15-5-1-3-7-17(15)22-18/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.293 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -4.33205	SlogP: 3.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0722503	Sterimol/B1: 3.08655	Sterimol/B2: 3.93903	Sterimol/B3: 4.17436
Sterimol/B4: 7.14106	Sterimol/L: 16.6023

Surface and Volume Properties
Accessible surface: 577.875	Positive charged surface: 346.616	Negative charged surface: 225.449	Volume: 319.625
Hydrophobic surface: 517.025	Hydrophilic surface: 60.85

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: no related molecules available.