MMsINC Database Search


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MMsINC code: MMs02703454

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)CC)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6303 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.56194	SlogP: 5.19624	Reactive groups: 0

Topological Properties
Globularity: 0.15771	Sterimol/B1: 2.5345	Sterimol/B2: 4.75341	Sterimol/B3: 4.94461
Sterimol/B4: 9.30985	Sterimol/L: 16.3992

Surface and Volume Properties
Accessible surface: 623.316	Positive charged surface: 389.211	Negative charged surface: 228.402	Volume: 335.625
Hydrophobic surface: 563.707	Hydrophilic surface: 59.609

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.