MMsINC Database Search


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MMsINC code: MMs00846249

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O=C(C)c1cc2c3cc(ccc3n(c2cc1)CCC(C)C)C(=O)C

InChI:

InChI=1/C21H23NO2/c1-13(2)9-10-22-20-7-5-16(14(3)23)11-18(20)19-12-17(15(4)24)6-8-21(19)22/h5-8,11-13H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3427 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.59943	SlogP: 5.5122	Reactive groups: 0

Topological Properties
Globularity: 0.0522149	Sterimol/B1: 2.14844	Sterimol/B2: 4.3971	Sterimol/B3: 6.03725
Sterimol/B4: 7.88888	Sterimol/L: 14.7195

Surface and Volume Properties
Accessible surface: 594.443	Positive charged surface: 341.401	Negative charged surface: 242.204	Volume: 332.375
Hydrophobic surface: 474.044	Hydrophilic surface: 120.399

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.