MMsINC Database Search


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MMsINC code: MMs01648065

Type: Neutral
Formula: C₂₃H₂₅FN₄O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)C1=NN(c2cc(ccc2C)C)C(=O)CC1

InChI:

InChI=1/C23H25FN4O2/c1-16-7-8-17(2)21(15-16)28-22(29)10-9-19(25-28)23(30)27-13-11-26(12-14-27)20-6-4-3-5-18(20)24/h3-8,15H,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.829 kcal/mol

Physical Properties
Molecular Weight: 408.477 g/mol	logS: -4.79824	SlogP: 3.27414	Reactive groups: 0

Topological Properties
Globularity: 0.152269	Sterimol/B1: 2.46035	Sterimol/B2: 2.92838	Sterimol/B3: 6.04611
Sterimol/B4: 9.30753	Sterimol/L: 16.0623

Surface and Volume Properties
Accessible surface: 671.843	Positive charged surface: 417.661	Negative charged surface: 254.182	Volume: 385.375
Hydrophobic surface: 596.542	Hydrophilic surface: 75.301

Pharmacophoric Properties
Hydrogen bond donors: 0	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.