MMsINC Database Search


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MMsINC code: MMs00962297

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)CCNC(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C23H28N2O3/c1-4-27-21-11-10-17(14-22(21)28-5-2)12-13-24-23(26)15-18-16-25(3)20-9-7-6-8-19(18)20/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7815 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.36094	SlogP: 4.23624	Reactive groups: 0

Topological Properties
Globularity: 0.0647639	Sterimol/B1: 2.40874	Sterimol/B2: 2.81612	Sterimol/B3: 5.94152
Sterimol/B4: 8.2997	Sterimol/L: 19.9833

Surface and Volume Properties
Accessible surface: 746.364	Positive charged surface: 526.269	Negative charged surface: 216.27	Volume: 390
Hydrophobic surface: 630.542	Hydrophilic surface: 115.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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.