MMsINC Database Search


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MMsINC code: MMs00595323

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O1c2c(C=C(C3=NC(Cc4c3cccc4)(CC)CC)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.291 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.21644	SlogP: 4.59317	Reactive groups: 0

Topological Properties
Globularity: 0.190105	Sterimol/B1: 2.42744	Sterimol/B2: 2.85702	Sterimol/B3: 6.71179
Sterimol/B4: 8.87114	Sterimol/L: 14.3902

Surface and Volume Properties
Accessible surface: 569.621	Positive charged surface: 333.374	Negative charged surface: 236.248	Volume: 332.625
Hydrophobic surface: 475.745	Hydrophilic surface: 93.876

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.