MMsINC Database Search


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MMsINC code: MMs02253513

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H23NO2/c1-4-22(5-2)17-11-12-18-15(3)19(21(23)24-20(18)14-17)13-16-9-7-6-8-10-16/h6-12,14H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.353 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.52219	SlogP: 4.46797	Reactive groups: 0

Topological Properties
Globularity: 0.0968678	Sterimol/B1: 2.34787	Sterimol/B2: 2.84804	Sterimol/B3: 5.66627
Sterimol/B4: 6.38223	Sterimol/L: 15.4752

Surface and Volume Properties
Accessible surface: 571.982	Positive charged surface: 354.547	Negative charged surface: 217.435	Volume: 331.75
Hydrophobic surface: 467.217	Hydrophilic surface: 104.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.