MMsINC Database Search


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MMsINC code: MMs01140992

Type: Neutral
Formula: C₂₄H₂₈FN₃O

SMILES:

Fc1cc(ccc1)Cn1cccc1CN(CC(C)C)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C24H28FN3O/c1-18(2)15-28(24(29)26-22-10-4-7-19(3)13-22)17-23-11-6-12-27(23)16-20-8-5-9-21(25)14-20/h4-14,18H,15-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5289 kcal/mol

Physical Properties
Molecular Weight: 393.506 g/mol	logS: -4.8478	SlogP: 6.20682	Reactive groups: 0

Topological Properties
Globularity: 0.110854	Sterimol/B1: 4.32421	Sterimol/B2: 4.85547	Sterimol/B3: 5.61862
Sterimol/B4: 6.1332	Sterimol/L: 18.5393

Surface and Volume Properties
Accessible surface: 678.089	Positive charged surface: 389.792	Negative charged surface: 288.297	Volume: 399.875
Hydrophobic surface: 594.69	Hydrophilic surface: 83.399

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.