MMsINC Database Search


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MMsINC code: MMs01025318

Type: Neutral
Formula: C₂₂H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CN1c2ncccc2OC(c2ccccc2)C1=O

InChI:

InChI=1/C22H18FN3O3/c23-17-10-8-15(9-11-17)13-25-19(27)14-26-21-18(7-4-12-24-21)29-20(22(26)28)16-5-2-1-3-6-16/h1-12,20H,13-14H2,(H,25,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.259 kcal/mol

Physical Properties
Molecular Weight: 391.402 g/mol	logS: -4.73667	SlogP: 3.3657	Reactive groups: 0

Topological Properties
Globularity: 0.108706	Sterimol/B1: 2.45355	Sterimol/B2: 3.20103	Sterimol/B3: 6.28096
Sterimol/B4: 8.44453	Sterimol/L: 16.6295

Surface and Volume Properties
Accessible surface: 638.083	Positive charged surface: 379.596	Negative charged surface: 258.487	Volume: 358.25
Hydrophobic surface: 542.389	Hydrophilic surface: 95.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.