MMsINC Database Search


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MMsINC code: MMs01295606

Type: Neutral
Formula: C₂₄H₂₁FN₄O

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)Nc1cc(N(C)C)ccc1)-c1ccccc1

InChI:

InChI=1/C24H21FN4O/c1-28(2)21-10-6-7-19(15-21)26-24(30)22-16-29(20-8-4-3-5-9-20)27-23(22)17-11-13-18(25)14-12-17/h3-16H,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.242 kcal/mol

Physical Properties
Molecular Weight: 400.457 g/mol	logS: -6.12635	SlogP: 4.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0268497	Sterimol/B1: 3.17333	Sterimol/B2: 3.55284	Sterimol/B3: 5.84118
Sterimol/B4: 9.2316	Sterimol/L: 17.9891

Surface and Volume Properties
Accessible surface: 687.448	Positive charged surface: 408.372	Negative charged surface: 279.076	Volume: 386.125
Hydrophobic surface: 635.508	Hydrophilic surface: 51.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.