MMsINC Database Search


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MMsINC code: MMs00886254

Type: Neutral
Formula: C₂₄H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NCCc1nc2c(n1CC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C24H20FN3O2/c25-19-12-10-18(11-13-19)24(30)26-15-14-23-27-20-8-4-5-9-21(20)28(23)16-22(29)17-6-2-1-3-7-17/h1-13H,14-16H2,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6262 kcal/mol

Physical Properties
Molecular Weight: 401.441 g/mol	logS: -5.90014	SlogP: 4.29717	Reactive groups: 0

Topological Properties
Globularity: 0.0908725	Sterimol/B1: 2.53186	Sterimol/B2: 3.75326	Sterimol/B3: 3.91921
Sterimol/B4: 11.455	Sterimol/L: 18.3898

Surface and Volume Properties
Accessible surface: 686.487	Positive charged surface: 362.758	Negative charged surface: 323.729	Volume: 381.625
Hydrophobic surface: 604.467	Hydrophilic surface: 82.02

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.