MMsINC Database Search


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MMsINC code: MMs00962691

Type: Neutral
Formula: C₂₁H₂₂FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C2ON=C(C2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H22FN3O3/c1-27-18-8-2-15(3-9-18)19-14-20(28-23-19)21(26)25-12-10-24(11-13-25)17-6-4-16(22)5-7-17/h2-9,20H,10-14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.255 kcal/mol

Physical Properties
Molecular Weight: 383.423 g/mol	logS: -4.23063	SlogP: 2.6761	Reactive groups: 0

Topological Properties
Globularity: 0.109024	Sterimol/B1: 2.51106	Sterimol/B2: 3.58037	Sterimol/B3: 3.86592
Sterimol/B4: 9.58473	Sterimol/L: 14.7644

Surface and Volume Properties
Accessible surface: 640.37	Positive charged surface: 404.702	Negative charged surface: 235.669	Volume: 357.625
Hydrophobic surface: 542.48	Hydrophilic surface: 97.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.