MMsINC Database Search


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MMsINC code: MMs03479014

Type: Neutral
Formula: C₂₂H₂₃FN₄O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)C1=NN(C(=O)CC1)c1ccc(cc1)C

InChI:

InChI=1/C22H23FN4O2/c1-16-6-8-17(9-7-16)27-21(28)11-10-19(24-27)22(29)26-14-12-25(13-15-26)20-5-3-2-4-18(20)23/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.581 kcal/mol

Physical Properties
Molecular Weight: 394.45 g/mol	logS: -4.63777	SlogP: 2.96572	Reactive groups: 0

Topological Properties
Globularity: 0.0755447	Sterimol/B1: 1.969	Sterimol/B2: 3.35128	Sterimol/B3: 3.66578
Sterimol/B4: 10.7897	Sterimol/L: 14.821

Surface and Volume Properties
Accessible surface: 652.647	Positive charged surface: 408.408	Negative charged surface: 244.239	Volume: 370.5
Hydrophobic surface: 574.117	Hydrophilic surface: 78.53

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.