MMsINC Database Search


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MMsINC code: MMs00646650

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1)C(C)C

InChI:

InChI=1/C25H25NO3/c1-18(2)29-25(28)21-14-16-22(17-15-21)26-24(27)23-11-7-6-10-20(23)13-12-19-8-4-3-5-9-19/h3-11,14-18H,12-13H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.211 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.88232	SlogP: 5.28924	Reactive groups: 0

Topological Properties
Globularity: 0.0372572	Sterimol/B1: 2.61644	Sterimol/B2: 4.47552	Sterimol/B3: 6.62853
Sterimol/B4: 7.62878	Sterimol/L: 17.9097

Surface and Volume Properties
Accessible surface: 705.287	Positive charged surface: 417.754	Negative charged surface: 287.534	Volume: 393.5
Hydrophobic surface: 617.472	Hydrophilic surface: 87.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.