MMsINC Database Search


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MMsINC code: MMs01140925

Type: Neutral
Formula: C₂₁H₂₃F₂N₃O₃

SMILES:

Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccccc1OC)C(=O)N(C)C

InChI:

InChI=1/C21H23F2N3O3/c1-25(2)21(27)26(12-14-8-9-15(22)10-18(14)23)13-16-11-19(24-29-16)17-6-4-5-7-20(17)28-3/h4-10,16H,11-13H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.266 kcal/mol

Physical Properties
Molecular Weight: 403.429 g/mol	logS: -4.15815	SlogP: 3.9166	Reactive groups: 0

Topological Properties
Globularity: 0.0525801	Sterimol/B1: 1.97173	Sterimol/B2: 3.04341	Sterimol/B3: 4.51561
Sterimol/B4: 8.59865	Sterimol/L: 18.2585

Surface and Volume Properties
Accessible surface: 640.865	Positive charged surface: 441.256	Negative charged surface: 199.608	Volume: 366.75
Hydrophobic surface: 593.018	Hydrophilic surface: 47.847

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.