MMsINC Database Search


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MMsINC code: MMs00818889

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)c2nc3c(cccc3OC)c(c2)C)cc1

InChI:

InChI=1/C21H22FN3O/c1-15-14-20(23-21-18(15)4-3-5-19(21)26-2)25-12-10-24(11-13-25)17-8-6-16(22)7-9-17/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.327 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -4.90196	SlogP: 4.01752	Reactive groups: 0

Topological Properties
Globularity: 0.0347019	Sterimol/B1: 2.23872	Sterimol/B2: 2.69423	Sterimol/B3: 3.76338
Sterimol/B4: 9.67655	Sterimol/L: 18.3471

Surface and Volume Properties
Accessible surface: 607.387	Positive charged surface: 411.049	Negative charged surface: 191.028	Volume: 341.375
Hydrophobic surface: 564.466	Hydrophilic surface: 42.921

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.