MMsINC Database Search


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MMsINC code: MMs01138978

Type: Neutral
Formula: C₂₄H₂₆FN₃O

SMILES:

Fc1cc(ccc1)Cn1cccc1CN(CC=C)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C24H26FN3O/c1-4-12-28(24(29)26-23-11-10-18(2)14-19(23)3)17-22-9-6-13-27(22)16-20-7-5-8-21(25)15-20/h4-11,13-15H,1,12,16-17H2,2-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8943 kcal/mol

Physical Properties
Molecular Weight: 391.49 g/mol	logS: -4.77375	SlogP: 6.04524	Reactive groups: 0

Topological Properties
Globularity: 0.125141	Sterimol/B1: 2.38522	Sterimol/B2: 4.84869	Sterimol/B3: 5.88312
Sterimol/B4: 9.34428	Sterimol/L: 17.3396

Surface and Volume Properties
Accessible surface: 686.532	Positive charged surface: 387.369	Negative charged surface: 299.162	Volume: 396.5
Hydrophobic surface: 590.423	Hydrophilic surface: 96.109

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

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Ions/Tautomers related molecules: no related molecules available.