MMsINC Database Search


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MMsINC code: MMs01941111

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1[nH]c2c(cc(OC)cc2)c1C

InChI:

InChI=1/C21H22FN3O2/c1-14-16-13-15(27-2)7-8-18(16)23-20(14)21(26)25-11-9-24(10-12-25)19-6-4-3-5-17(19)22/h3-8,13,23H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.454 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -4.24426	SlogP: 3.58642	Reactive groups: 0

Topological Properties
Globularity: 0.0834158	Sterimol/B1: 2.40641	Sterimol/B2: 2.70903	Sterimol/B3: 5.01621
Sterimol/B4: 7.19828	Sterimol/L: 18.4546

Surface and Volume Properties
Accessible surface: 621.635	Positive charged surface: 406.199	Negative charged surface: 210.878	Volume: 349
Hydrophobic surface: 547.242	Hydrophilic surface: 74.393

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.