MMsINC Database Search


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MMsINC code: MMs00094994

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O=C1CC(Cc2nc(C)c(C(OCC)=O)c(c12)-c1ccccc1)(C)C

InChI:

InChI=1/C21H23NO3/c1-5-25-20(24)17-13(2)22-15-11-21(3,4)12-16(23)19(15)18(17)14-9-7-6-8-10-14/h6-10H,5,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.313 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.33128	SlogP: 4.38879	Reactive groups: 0

Topological Properties
Globularity: 0.129336	Sterimol/B1: 2.09212	Sterimol/B2: 4.63603	Sterimol/B3: 5.58605
Sterimol/B4: 7.49844	Sterimol/L: 15.2691

Surface and Volume Properties
Accessible surface: 585.277	Positive charged surface: 390.136	Negative charged surface: 194.463	Volume: 336
Hydrophobic surface: 479.726	Hydrophilic surface: 105.551

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.