MMsINC Database Search


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MMsINC code: MMs00237645

Type: Neutral
Formula: C₂₁H₂₀FN₃O

SMILES:

Fc1ccc(cc1)CNc1ncc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H20FN3O/c1-15-2-4-16(5-3-15)13-25-21(26)18-8-11-20(24-14-18)23-12-17-6-9-19(22)10-7-17/h2-11,14H,12-13H2,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7575 kcal/mol

Physical Properties
Molecular Weight: 349.409 g/mol	logS: -4.68529	SlogP: 4.60402	Reactive groups: 0

Topological Properties
Globularity: 0.037634	Sterimol/B1: 2.09918	Sterimol/B2: 3.61938	Sterimol/B3: 3.61993
Sterimol/B4: 7.51421	Sterimol/L: 21.177

Surface and Volume Properties
Accessible surface: 656.32	Positive charged surface: 388.462	Negative charged surface: 267.858	Volume: 339.125
Hydrophobic surface: 558.616	Hydrophilic surface: 97.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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.