MMsINC Database Search


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MMsINC code: MMs01198718

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)c1nc(nc(C)c1Cc1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.11 kcal/mol

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

Topological Properties
Globularity: 0.138289	Sterimol/B1: 2.24446	Sterimol/B2: 4.22079	Sterimol/B3: 5.00666
Sterimol/B4: 10.2919	Sterimol/L: 16.1558

Surface and Volume Properties
Accessible surface: 671.88	Positive charged surface: 424.186	Negative charged surface: 247.694	Volume: 411.5
Hydrophobic surface: 612.836	Hydrophilic surface: 59.044

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.