MMsINC Database Search


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MMsINC code: MMs00962734

Type: Neutral
Formula: C₂₁H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)C1=NOC(C1)C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C21H22FN3O3/c1-27-19-5-3-2-4-18(19)24-10-12-25(13-11-24)21(26)20-14-17(23-28-20)15-6-8-16(22)9-7-15/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)=174.459 kcal/mol

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

Topological Properties
Globularity: 0.0750806	Sterimol/B1: 2.96317	Sterimol/B2: 4.48693	Sterimol/B3: 4.66306
Sterimol/B4: 6.11472	Sterimol/L: 16.8757

Surface and Volume Properties
Accessible surface: 638.58	Positive charged surface: 409.377	Negative charged surface: 229.203	Volume: 357.5
Hydrophobic surface: 544.581	Hydrophilic surface: 93.999

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.