MMsINC Database Search


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MMsINC code: MMs03000686

Type: Neutral
Formula: C₂₆H₂₃NO₃

SMILES:

O=C1c2c(cccc2)C(=O)C1(Cc1ccc(N(C)C)cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C26H23NO3/c1-27(2)20-14-12-18(13-15-20)16-26(17-23(28)19-8-4-3-5-9-19)24(29)21-10-6-7-11-22(21)25(26)30/h3-15H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.381 kcal/mol

Physical Properties
Molecular Weight: 397.474 g/mol	logS: -5.51253	SlogP: 4.63367	Reactive groups: 0

Topological Properties
Globularity: 0.0872744	Sterimol/B1: 2.90076	Sterimol/B2: 3.93173	Sterimol/B3: 5.32268
Sterimol/B4: 6.24027	Sterimol/L: 18.7163

Surface and Volume Properties
Accessible surface: 652.246	Positive charged surface: 413.833	Negative charged surface: 238.413	Volume: 390.875
Hydrophobic surface: 597.686	Hydrophilic surface: 54.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.