MMsINC Database Search


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MMsINC code: MMs00413883

Type: Neutral
Formula: C₂₃H₁₉FN₄O₃

SMILES:

Fc1ccccc1C(=O)N1CCCN(CC1)c1nc2c(cc1C#N)cc1OCOc1c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.402 kcal/mol

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

Topological Properties
Globularity: 0.0595743	Sterimol/B1: 3.35564	Sterimol/B2: 4.56832	Sterimol/B3: 4.83398
Sterimol/B4: 7.64435	Sterimol/L: 18.0289

Surface and Volume Properties
Accessible surface: 653.604	Positive charged surface: 401.029	Negative charged surface: 246.763	Volume: 376
Hydrophobic surface: 488.196	Hydrophilic surface: 165.408

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.