MMsINC Database Search


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MMsINC code: MMs02217888

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C(=O)c1nc(C)c(c(-c2ccccc2)c1C)-c1ccccc1)CC

InChI:

InChI=1/C22H21NO2/c1-4-25-22(24)21-15(2)19(17-11-7-5-8-12-17)20(16(3)23-21)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.351 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.31522	SlogP: 5.20914	Reactive groups: 0

Topological Properties
Globularity: 0.0780132	Sterimol/B1: 3.62274	Sterimol/B2: 3.6483	Sterimol/B3: 4.3622
Sterimol/B4: 6.17443	Sterimol/L: 16.233

Surface and Volume Properties
Accessible surface: 596.832	Positive charged surface: 392.978	Negative charged surface: 201.953	Volume: 340.25
Hydrophobic surface: 527.912	Hydrophilic surface: 68.92

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.