MMsINC Database Search


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MMsINC code: MMs01026020

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C21H19FN4O2/c22-16-9-7-15(8-10-16)14-24-19(27)6-3-13-26-20-17(4-1-11-23-20)25-12-2-5-18(25)21(26)28/h1-2,4-5,7-12H,3,6,13-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5858 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -3.28965	SlogP: 3.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0292109	Sterimol/B1: 2.41992	Sterimol/B2: 3.19135	Sterimol/B3: 3.6986
Sterimol/B4: 8.36615	Sterimol/L: 20.0863

Surface and Volume Properties
Accessible surface: 654.462	Positive charged surface: 382.349	Negative charged surface: 272.113	Volume: 353.75
Hydrophobic surface: 533.89	Hydrophilic surface: 120.572

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.