MMsINC Database Search


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MMsINC code: MMs01310314

Type: Neutral
Formula: C₂₈H₂₅NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)N(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H25NO3/c1-2-29(26-14-8-12-24-11-6-7-13-25(24)26)27(30)20-32-28(31)19-21-15-17-23(18-16-21)22-9-4-3-5-10-22/h3-18H,2,19-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.682 kcal/mol

Physical Properties
Molecular Weight: 423.512 g/mol	logS: -8.34999	SlogP: 5.64557	Reactive groups: 1

Topological Properties
Globularity: 0.0437476	Sterimol/B1: 2.53384	Sterimol/B2: 4.01679	Sterimol/B3: 5.85112
Sterimol/B4: 6.49425	Sterimol/L: 22.7719

Surface and Volume Properties
Accessible surface: 738.373	Positive charged surface: 404.193	Negative charged surface: 314.713	Volume: 425
Hydrophobic surface: 658.347	Hydrophilic surface: 80.026

Pharmacophoric Properties
Hydrogen bond donors: 0	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.