MMsINC Database Search


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MMsINC code: MMs01005653

Type: Neutral
Formula: C₂₃H₂₁FN₄O₂

SMILES:

Fc1ccccc1NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1

InChI:

InChI=1/C23H21FN4O2/c1-30-17-10-8-16(9-11-17)15-28-21(26-20-7-4-14-25-23(20)28)12-13-22(29)27-19-6-3-2-5-18(19)24/h2-11,14H,12-13,15H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.394 kcal/mol

Physical Properties
Molecular Weight: 404.445 g/mol	logS: -5.53597	SlogP: 4.46497	Reactive groups: 0

Topological Properties
Globularity: 0.051919	Sterimol/B1: 2.3502	Sterimol/B2: 2.88349	Sterimol/B3: 4.71626
Sterimol/B4: 11.92	Sterimol/L: 17.0534

Surface and Volume Properties
Accessible surface: 691.917	Positive charged surface: 447.906	Negative charged surface: 244.011	Volume: 380.625
Hydrophobic surface: 606.294	Hydrophilic surface: 85.623

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