MMsINC Database Search


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MMsINC code: MMs01198420

Type: Neutral
Formula: C₂₄H₂₅FN₄O₂

SMILES:

Fc1cc(ccc1)-c1nc(C)c(C)c(n1)N1CCN(CC1)C(=O)COc1ccccc1

InChI:

InChI=1/C24H25FN4O2/c1-17-18(2)26-23(19-7-6-8-20(25)15-19)27-24(17)29-13-11-28(12-14-29)22(30)16-31-21-9-4-3-5-10-21/h3-10,15H,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.302 kcal/mol

Physical Properties
Molecular Weight: 420.488 g/mol	logS: -6.04105	SlogP: 3.62714	Reactive groups: 0

Topological Properties
Globularity: 0.0688051	Sterimol/B1: 2.05094	Sterimol/B2: 3.99084	Sterimol/B3: 4.9383
Sterimol/B4: 10.799	Sterimol/L: 18.7531

Surface and Volume Properties
Accessible surface: 709.596	Positive charged surface: 439.499	Negative charged surface: 265.245	Volume: 403.625
Hydrophobic surface: 642.19	Hydrophilic surface: 67.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.