MMsINC Database Search


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MMsINC code: MMs02274749

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O1CC(N=C1C1(c2c(cccc2)C(=CC1=O)c1ccccc1)C)(C)C

InChI:

InChI=1/C22H21NO2/c1-21(2)14-25-20(23-21)22(3)18-12-8-7-11-16(18)17(13-19(22)24)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.448 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.5395	SlogP: 3.98329	Reactive groups: 1

Topological Properties
Globularity: 0.158738	Sterimol/B1: 3.46386	Sterimol/B2: 3.96862	Sterimol/B3: 4.28433
Sterimol/B4: 6.94066	Sterimol/L: 15.5572

Surface and Volume Properties
Accessible surface: 581.513	Positive charged surface: 355.824	Negative charged surface: 225.689	Volume: 333.25
Hydrophobic surface: 494.369	Hydrophilic surface: 87.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.