MMsINC Database Search


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MMsINC code: MMs01211051

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(C)c1Cc1ccccc1C)C

InChI:

InChI=1/C25H27FN4O/c1-17-6-4-5-7-21(17)16-23-18(2)27-19(3)28-24(23)29-12-14-30(15-13-29)25(31)20-8-10-22(26)11-9-20/h4-11H,12-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=234.923 kcal/mol

Physical Properties
Molecular Weight: 418.516 g/mol	logS: -5.38724	SlogP: 4.09413	Reactive groups: 0

Topological Properties
Globularity: 0.125352	Sterimol/B1: 3.27345	Sterimol/B2: 3.97126	Sterimol/B3: 4.70372
Sterimol/B4: 8.8392	Sterimol/L: 16.9097

Surface and Volume Properties
Accessible surface: 661.378	Positive charged surface: 409	Negative charged surface: 252.378	Volume: 403.375
Hydrophobic surface: 597.729	Hydrophilic surface: 63.649

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.