MMsINC Database Search


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MMsINC code: MMs00831929

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CC)c1cc2c(n(CCc3ccccc3)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C21H23NO2/c1-4-24-18-10-11-20-19(14-18)21(16(3)23)15(2)22(20)13-12-17-8-6-5-7-9-17/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)=74.1714 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.40141	SlogP: 5.06009	Reactive groups: 0

Topological Properties
Globularity: 0.0291397	Sterimol/B1: 2.703	Sterimol/B2: 3.1651	Sterimol/B3: 3.29214
Sterimol/B4: 9.68573	Sterimol/L: 17.1112

Surface and Volume Properties
Accessible surface: 610.541	Positive charged surface: 364.539	Negative charged surface: 241.537	Volume: 335.5
Hydrophobic surface: 540.839	Hydrophilic surface: 69.702

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.