MMsINC Database Search


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MMsINC code: MMs00413902

Type: Neutral
Formula: C₂₃H₁₉FN₄O₃

SMILES:

Fc1cc(ccc1)C(=O)N1CCCN(CC1)c1nc2c(cc1C#N)cc1OCOc1c2

InChI:

InChI=1/C23H19FN4O3/c24-18-4-1-3-15(10-18)23(29)28-6-2-5-27(7-8-28)22-17(13-25)9-16-11-20-21(31-14-30-20)12-19(16)26-22/h1,3-4,9-12H,2,5-8,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.497 kcal/mol

Physical Properties
Molecular Weight: 418.428 g/mol	logS: -4.99819	SlogP: 3.32678	Reactive groups: 0

Topological Properties
Globularity: 0.0624838	Sterimol/B1: 3.06269	Sterimol/B2: 4.88182	Sterimol/B3: 5.11805
Sterimol/B4: 7.59161	Sterimol/L: 17.7648

Surface and Volume Properties
Accessible surface: 646.51	Positive charged surface: 389.392	Negative charged surface: 252.51	Volume: 373.875
Hydrophobic surface: 482.817	Hydrophilic surface: 163.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.