MMsINC Database Search


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MMsINC code: MMs00975662

Type: Neutral
Formula: C₂₆H₂₂FN₃O

SMILES:

Fc1ccc(-n2nc(c3c2c2cc(OCC)ccc2nc3)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C26H22FN3O/c1-4-31-21-11-12-24-22(14-21)26-23(15-28-24)25(18-6-5-16(2)17(3)13-18)29-30(26)20-9-7-19(27)8-10-20/h5-15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.951 kcal/mol

Physical Properties
Molecular Weight: 411.48 g/mol	logS: -7.9896	SlogP: 6.39534	Reactive groups: 0

Topological Properties
Globularity: 0.0275189	Sterimol/B1: 3.19917	Sterimol/B2: 3.76076	Sterimol/B3: 5.18174
Sterimol/B4: 7.17147	Sterimol/L: 19.544

Surface and Volume Properties
Accessible surface: 689.362	Positive charged surface: 407.282	Negative charged surface: 272.524	Volume: 398.5
Hydrophobic surface: 624.141	Hydrophilic surface: 65.221

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.