MMsINC Database Search


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MMsINC code: MMs00892501

Type: Neutral
Formula: C₂₄H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2nc(n(c2cc1)-c1ccc(OCC)cc1)C

InChI:

InChI=1/C24H22FN3O2/c1-3-30-21-11-9-20(10-12-21)28-16(2)27-22-14-18(6-13-23(22)28)24(29)26-15-17-4-7-19(25)8-5-17/h4-14H,3,15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2602 kcal/mol

Physical Properties
Molecular Weight: 403.457 g/mol	logS: -6.10134	SlogP: 5.06812	Reactive groups: 0

Topological Properties
Globularity: 0.0387033	Sterimol/B1: 2.23155	Sterimol/B2: 3.54443	Sterimol/B3: 3.90559
Sterimol/B4: 10.2236	Sterimol/L: 19.2314

Surface and Volume Properties
Accessible surface: 713.75	Positive charged surface: 418.56	Negative charged surface: 295.19	Volume: 387.125
Hydrophobic surface: 610.692	Hydrophilic surface: 103.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.