MMsINC Database Search


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MMsINC code: MMs01197931

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1ccccc1Cc1c(nc(nc1N1CCN(CC1)C(=O)c1ccc(cc1)C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.157 kcal/mol

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

Topological Properties
Globularity: 0.142898	Sterimol/B1: 2.39255	Sterimol/B2: 5.11477	Sterimol/B3: 6.77757
Sterimol/B4: 6.97338	Sterimol/L: 17.9147

Surface and Volume Properties
Accessible surface: 687.662	Positive charged surface: 452.304	Negative charged surface: 235.358	Volume: 409.125
Hydrophobic surface: 624.379	Hydrophilic surface: 63.283

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.