MMsINC Database Search


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MMsINC code: MMs00664545

Type: Neutral
Formula: C₂₄H₂₈N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C24H28N2O/c1-18(2)21-11-8-12-22(17-21)24(3,4)25-23(27)26-15-13-20(14-16-26)19-9-6-5-7-10-19/h5-13,17H,1,14-16H2,2-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7239 kcal/mol

Physical Properties
Molecular Weight: 360.501 g/mol	logS: -5.66182	SlogP: 5.7652	Reactive groups: 0

Topological Properties
Globularity: 0.084717	Sterimol/B1: 2.47628	Sterimol/B2: 3.41792	Sterimol/B3: 4.80081
Sterimol/B4: 9.29703	Sterimol/L: 17.5957

Surface and Volume Properties
Accessible surface: 677.084	Positive charged surface: 429.608	Negative charged surface: 247.476	Volume: 382.875
Hydrophobic surface: 576.774	Hydrophilic surface: 100.31

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.