MMsINC Database Search


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MMsINC code: MMs00608526

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H23NO2/c1-21(2,3)17-8-10-18(11-9-17)24-13-12-22-14-16(15-23)19-6-4-5-7-20(19)22/h4-11,14-15H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.719 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.4392	SlogP: 5.0967	Reactive groups: 1

Topological Properties
Globularity: 0.0862766	Sterimol/B1: 3.77377	Sterimol/B2: 4.04829	Sterimol/B3: 4.36948
Sterimol/B4: 6.24246	Sterimol/L: 16.7866

Surface and Volume Properties
Accessible surface: 612.081	Positive charged surface: 370.291	Negative charged surface: 236.124	Volume: 333.375
Hydrophobic surface: 475.19	Hydrophilic surface: 136.891

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.