MMsINC Database Search


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MMsINC code: MMs00786100

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCn1c2c(cccc2CC)c(c1)C(=O)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4853 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.56194	SlogP: 5.06009	Reactive groups: 0

Topological Properties
Globularity: 0.149386	Sterimol/B1: 2.25865	Sterimol/B2: 2.4918	Sterimol/B3: 6.17697
Sterimol/B4: 8.95153	Sterimol/L: 15.3599

Surface and Volume Properties
Accessible surface: 602.165	Positive charged surface: 355.183	Negative charged surface: 241.022	Volume: 334.5
Hydrophobic surface: 533.708	Hydrophilic surface: 68.457

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.